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Molecular photoswitch can effectively regulate charge separation (CS) and charge recombination (CR) in donor‐acceptor (D‐A) systems. However, deformation of the donor‐switch‐acceptor (D‐S‐A) systems caused by the switch isomerization will destroy the geometrical stability of the battery. Here we take the planar platinum(II) terpyridyl complex of [Pt(tBu3tpy)(−C≡C−Ph)n]+ as the typical D‐A model, designed six D‐S‐A systems using different photoswitches (dimethyldihydropyrene, fulgimide, arylazopyrazole, N‐salicylideneaniline, spiropyran, and dithienylethene, denoted as D‐S‐A 1–6 hereafter). Our investigations show that the D‐S‐A 1–6 can absorb visible light of 799 nm, 673 nm, 527 nm, 568 nm, 616 nm, and 629 nm, facilitating electrons transfer from the donor and the switch to the acceptor through the Switch‐on channel. Then cationic character of the photoswitch can undergo much more rapid isomerization than the neutral form due to the lower energy barrier. The Switch‐off isomer breaks the conjugation of the D‐S‐A system, effectively turning off the CT channel and forming the CS state. Based on the evaluated conjugated backbone twist (CBT) angle, we found that D‐S‐A 1, 2, 4, 6 exhibit little configurational change and can be good candidates as the organic solar cell. The proposed D‐S‐A design controlled by the molecular switch may help to develop a solution for solar‐harvesting practical applications. [ABSTRACT FROM AUTHOR]

The introduction of a self‐adaptive molecular switch is an appealing strategy to achieve complete charge separation (CS) in donor‐acceptor (D‐A) systems. Here, we designed donor‐switch‐acceptor (D‐S‐A) systems using a platinum(II) terpyridyl complex as the acceptor, dimethyldihydropyrene/cyclophanediene (DHP/CPD) as the bridge, and methoxybenzene, thieno[3,2‐b]thiophene, 2,2′‐bifuran, and 4,8‐dimethoxybenzo[1,2‐b:4,5‐b′]difuran as donors, respectively. We then systematically studied the whole opto‐electronic conversion process of the donor‐DHP/CPD‐acceptor (D‐DHP/CPD‐A) systems based on time‐dependent density functional theory, time‐dependent ultrafast electron evolution, and electron transport property calculations. We first found that the substitution of −CH3 by −H and −CN groups in DHP/CPD can enlarge the range of the adsorption wavenumber in opto‐electric conversion. Then the light absorption induces the cationization of DHP switch, largely accelerating the forth‐isomerization to CPD form. Once the D‐CPD‐A molecule is formed, the poor conjugation can realize the complete CS state by inhibiting the radiative and nonradiative charge recombinations. Finally, the repeatable and complete CS can be achieved through the automatic back‐isomerization of CPD to DHP. The present work provides valuable insights into design of D‐S‐A systems for practical utilization of molecule‐based solar harvesting. [ABSTRACT FROM AUTHOR]

First-principles method based on density functional theory is applied to calculate the Mg(0001)/TiN(111) interfacial properties, including adhesion work, electronic structure and interface energy. The Mg(0001) slab with five atomic layers and TiN(111) slab with thirteen layers were used to construct the interfaces after the surface convergence test. And three Mg(0001)/TiN(111) interfaces with different stacking sequences ("FL" stacking sequence, "SL" stacking sequence and "TL" stacking sequence) for both the Ti- and N-terminated interfaces were studied. The N-terminated "TL" interface is the most stable as it has the largest W ad and the smallest interfacial distance after full relaxation. The interfacial bonding characteristics is mainly covalent and ionic for the N-terminated "TL" interface, but it's only metallic for the Ti-terminated "TL" one. The interfacial energy of the N-terminated "TL" interface (−1.466 J/m2) is much smaller than that between the α-Mg and its melts((0.1 J/m2)) under N-rich condition, proving TiN particle particles can be used as an effective heterogeneous nucleating agent for magnesium alloys. • Six Mg(0001)/TiN(111) models were studied by using first-principles method. • The N-terminated "TL" site stacking interface is the most stable interface. • The interfacial bonding character of N-terminated "TL" stacking is mainly covalent and ionic. • TiN particles can act as an effective heterogeneous nucleation substrate of α-Mg [ABSTRACT FROM AUTHOR]

The interfacial properties including interfacial energy, work of adhesion and electronic structure of Al(100)/Al 3 Zr(100) were calculated by first-principle calculations based on the density functional theory. The seven layered Al(100) slab and nine layered Al 3 Zr(100) slab were employed to construct the interface models. And six Al(100)/Al 3 Zr(100) interfaces, including Top, Bridge and Center sites for the Al- and AlZr- terminations, were considered to study. The interfaces with center site stacking of both terminations are the most stable as they have the largest adhesion work (W ad). The interfacial bonding characteristics is a combination of covalent and metallic bond for the AlZr-terminated center site interface, but only metallic for the Al-terminated center one. Under the whole range of μ Z r s l a b − μ Z r b u l k , the interfacial energy of AlZr-terminated center interface is negative, which is much smaller than that of α -Al and its melt (0.15J/m2), indicating that Al 3 Zr particle is an effective nucleant for α -Al primary grains. [ABSTRACT FROM AUTHOR]

BiVO 4 nanorods/bi-phase TiO 2 hierarchical nanofibers are prepared, which exhibit the enhanced photocatalytic performances under simulated sunlight irradiation. • The BiVO 4 /bi-phase TiO 2 nanofibers show the excellent photocatalytic performances. • The sample has hierarchical structure and multiphase composition. • The sample are constituted by BiVO 4 nanorods inlaid into bi-phase TiO 2 nanofibers. Bismuth vanadate (BiVO 4) nanorods (NRs)/bi-phase TiO 2 hierarchical nanofibers have been successfully synthesized by electrospinning combined with hydrothermal process. Experimental results demonstrate that BiVO 4 /bi-phase TiO 2 hierarchical nanofibers present the multilevel structures composed of BiVO 4 NRs inlaid into TiO 2 nanofibers. The as-prepared samples have the lower electron-hole recombination rates and higher transmission efficiency compared with pure BiVO 4 NRs and bi-phase TiO 2 nanofibers. The photocatalytic activities of the as-prepared samples are evaluated by photodegrading 4-nitrophenol (4-NP) solution, and the photocatalytic degradation rate of the BiVO 4 /bi-phase TiO 2 hierarchical nanofibers reaches as high as 95.7% under simulated sunlight irradiation. The high photoelectrocatalytic properties of BiVO 4 /bi-phase TiO 2 hierarchical nanofibers could be attributed to the successful establishment of BiVO 4 and TiO 2 heterojunctions. [ABSTRACT FROM AUTHOR]

Heteroatom doping, especially with elements of lower electronegativity and smaller atomic radius, can effectively modulate the electronic structure and surface properties of electron materials, facilitating the electrochemical performance of supercapacitors. Herein, we have designed boron-doped NiCoP nanoarrays grown on carbon cloth (B-NCP-CC) for supercapacitor cathode materials using a simple process method combining hydrothermal, calcined phosphating and boronation processes. The introduction of boron, with lower electronegativity (2.04) and smaller atomic radius (0.85 Å) than phosphorus (2.19 and 1.00 Å), induces electron redistribution and shortens the Ni/Co–B bonds, enhancing their redox activity and charge transfer kinetics. The boron doping greatly enables the B-NiCoP-CC-18 (NiCoP-CC borated for 18 h) cathode material to provide a high capacity of 801 C g−1. The assembled B-NiCoP-CC-18‖‖AC hybrid supercapacitor achieves a high energy density of 73.22 W h kg−1 at a power density of 963.8 W kg−1 and retains 90% capacity after 5000 cycles, significantly improving the stability of nickel-based materials. Besides, density functional theory (DFT) calculations further elucidate that the introduction of boron increases the d-band centers of Ni and Co in NiCoP, promoting the conductivity and enhancing the electrochemical properties. [ABSTRACT FROM AUTHOR]

Advancing the development of economical, high-performance, and durable non-precious metal electrocatalysts for oxygen evolution reaction (OER) holds critical significance. This study presents a self-supporting ternary metal phosphide (NiCoFe–P/NF) electrode developed by direct phosphating metal-organic frameworks (MOFs) precursor. Benefiting from a three-dimensional hierarchical porous structure, optimized electronic configuration, high electrical conductivity, and synergistic effect of multiple elements, the synthesized NiCoFe–P/NF electrocatalyst exhibits exceptional catalytic performance compared to the monometallic or bimetallic phosphides, achieving a low overpotential of 209 mV and a Tafel slope of 29 mV dec−1 at 10 mA cm−2 in 1 M KOH solution. In addition, the prepared catalyst exhibits superior stability and durability, as evidenced by its well-preserved morphology after 48 h of stability test. Furthermore, at a high current density of 100 mA cm−2, the long-term efficiency remains >90% even after 96 h. Density functional theory (DFT) calculations reveal that the high catalytic performance of the NiCoFe–P/NF catalyst is ascribed to modified electronic states and lower adsorption energy to the related species. This study not only presents the synthesis of extremely stable and active OER catalysts but also offers a novel and practical method for the development of new catalysts. [Display omitted] • Self-supporting trimetallic phosphide was investigated for OER. • NiCoFe–P/NF electrode provides superior OER activity and stability. • DFT calculations explain the origin of the high catalytic activity. • A chemically uniform trimetallic two-dimensional MOF served as the precursor. [ABSTRACT FROM AUTHOR]

In the present paper, mesoporous InVO4/TiO2 nanobelts with diameter about 400 nm have been synthesized by elaborately designed electrospinning process. The microstructures of InVO4/TiO2 nanobelts are characterized in detail, and their photoelectrocatalytic properties are comprehensively investigated by the photocatalytic degradation tests with tetracycline (TTC) and rhodamine B (RhB) waste water. Furthermore, the energy bandgap and density of states of orthorhombic InVO4 and anatase TiO2 are modeled and analyzed by density functional theory. Compared with single InVO4 nanobelts and TiO2 nanofibers, mesoporous InVO4/TiO2 nanobelts possess the extraordinary photocatalytic efficiencies and exceptional cycle performances, which may be ascribed to the successful construction of heterostructures between InVO4 and TiO2 and unique one‐dimensional belt structures. [ABSTRACT FROM AUTHOR]

CeVO 4 -based photocatalysts have been actively studied, but to the best of our knowledge, P-doped CeVO 4 with enhanced photocatalytic activity has not been reported. Herein, novel P-doped CeVO 4 nanorods were synthesized via a facile hydrothermal method. The doped P exists as PO 4 tetrahedron which replaces VO 4 tetrahedron. The crystal size, specific surface area, and light absorption ability of CeVO 4 were tuned after doping CeVO 4 by P. In particular, the separation and transmission efficiency of photogenerated electron-hole pairs were improved due to the internal electric field caused by the large charge density around PO 4 tetrahedron. This conclusion was also confirmed by DFT calculations. The photocatalytic activities of different samples were tested via photodegradation of aqueous organic pollutants, and a feasible mechanism of photocatalytic reaction was proposed. [ABSTRACT FROM AUTHOR]

Anionic ionizable toxic organic contaminants, such as pesticides, herbicides, pharmaceuticals and dyestuffs, are widely detected in aqueous and can exert specific toxicity in organisms. They are hard removed by traditional adsorbents with negative surface charges and hydrophilic property. To solve that bottleneck problem, this study synthesized a carbon-based electropositive absorbent via surface activation and radical impregnation. The monolayer adsorption capacity and favorability of the novel adsorbent increased 4.2 and 16 times compared with activated carbon, evaluated by Congo Red. The adsorption kinetics could be described by pseudo-second-order equation, dominated by chemisorption and shortened 75% equilibrium time. The excellent adsorption behavior of synthesized material was attributed to created and bridged electropositive quaternary ammonium structure onto activated carbon, identified with XPS and FT-IR. Additionally, the abundant mesoporous structures of modified carbon provide more tunnels and facilitate adsorption of Congo Red, identified by AutoSorb-iQ. With the batch experiments of pH and ion strength influence, the absorbent behaved well in acidic low ion strength conditions and attenuated by coexisting cations. The study provides a high efficiency, large capacity and low cost materials to remove anionic ionizable organic contaminants in aqueous. [ABSTRACT FROM AUTHOR]

A variety of Dy 3+ -, Tb 3+ - and Eu 3+ -singly or doubly or triply activated NaCa 4 (BO 3 ) 3 phosphors for light emitting diodes applications were synthesized via a high temperature solid state reaction technique under an ambient atmosphere. These phosphors were studied by X-ray diffraction, scanning electron microscopy, photoluminescence excitation and emission spectra, Commission International de I'Eclairage chromaticity coordinates, and correlated color temperatures. The emission colors of Dy 3+ -, Tb 3+ -, and Eu 3+ -doped phosphors can be successfully tuned from green to yellow and then to white by appropriately changing the Tb 3+ content and the excitation wavelengths. The correlated color temperatures can also be tailored from cold color to warm color. Furthermore, the energy transfer process from Dy 3+ to Tb 3+ in the Dy 3+ /Tb 3+ codoped phosphors exists, which is discussed based on the luminescence spectra and energy level diagram analysis. The NaCa 4 (BO 3 ) 3 :Dy 3+ , Tb 3+ , Eu 3+ phosphors reported here demonstrate promising applications in the fields of near ultraviolet based light emitting diodes. [ABSTRACT FROM AUTHOR]

Electrocatalytic O2 conversion and water-splitting hold great promise to enable the chemicals–electricity inter-transition in many renewable-energy initiatives. Enhancing the kinetics of the oxygen reduction reaction (ORR) is challenging. Here, we present that Zn3(VO4)2/Ni(OH)2/rGO (reduced graphene oxide) nanosheet arrays-a Zn3(VO4)2/Ni(OH)2 composite in the form of nanometre-thick nanosheets on an rGO substrate-serve as an efficient and stable electrocatalyst for the ORR in alkaline electrolytes. The thin-sheet structure and smaller free energy of Zn3(VO4)2/Ni(OH)2, as well as the excellent conductivity of the rGO substrate, enable a large electrochemically-active surface area and a high electron transport, contributing to the superior electrocatalytic oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). Furthermore, Zn3(VO4)2/Ni(OH)2/rGO and Zn3(VO4)2/Ni(OH)2 samples exhibit remarkable long-term water-splitting stability of 48 h. Density functional theory (DFT) calculations reveal the optimized intermediate affinity ability at the Ni(OH)2 side, due to electrons transferring from Ni(OH)2 to Zn3(VO4)2. Additionally, the higher hybridization degree of density of states (DOS) boosts electron transfer in the electrocatalytic process. More broadly, this work provides new inspiration for the construction of a novel noble metal-free electrocatalyst that could show great promise in energy electrocatalysis. [ABSTRACT FROM AUTHOR]

Transition metal selenides are considered as one of the most promising anode materials for sodium-ion batteries (SIBs) on account of their high theoretical specific capacity. However, the poor conductivity, sluggish kinetics and volume expansion during the (de)sodiation process hinder its application. Herein, a novel heterostructure of CoSe 2 /Sb 2 Se 3 nanocrystals embedded into nanocage-in-nanofiber carbon framework is designed and constructed via electrospinning, carbonization, ion exchange and selenization processes. In this structure, bimetallic selenide heterostructure accelerates electron/ion transfer kinetics and Na+ adsorption capacity, carbon nanocages structure alleviates the volume expansion and maintains structural integrity during the (de)sodiation process, and carbon nanofibers connect the nanocages in series to shorten the electron transmission path and enhance electrical conductivity. As a self-supporting anode for SIBs, as-synthesized CoSe 2 /Sb 2 Se 3 @C@CNF shows a high reversible capacity of 406 mAh g-1 at 0.2 A g-1 after 200 cycles and displays excellent rate capability. More remarkably, the CoSe 2 /Sb 2 Se 3 @C@CNF anode manifests an outstanding cycling stability for over 2000 and 12,000 cycles at 1 and 5 A g-1, with the capacity retention being 97 % and 103 % respectively. Meanwhile, the excellent sodium storage performance is revealed by kinetic analysis, energy level analysis and density functional theory calculations. [Display omitted] • Heterostructure CoSe 2 /Sb 2 Se 3 nanocrystals embedded into nanocage-in-nanofiber carbon framework is constructed. • CoSe 2 /Sb 2 Se 3 heterostructure accelerates electron/ion transfer kinetics and Na+ adsorption capacity. • Nanocage-in-nanofiber carbon framework increases the conductivity and alleviates volume expansion. • CoSe 2 /Sb 2 Se 3 @C@CNF exhibits a remarkable long-term cycling stability after 12,000 cycles. • Energy level analysis and DFT calculations demonstrate the excellent sodium storage performance. [ABSTRACT FROM AUTHOR]

One-dimensional (1D) α-Fe 2 O 3 /Bi 2 MoO 6 heterostructures have been prepared by the electrospinning in combination with the calcination process. The length of α-Fe 2 O 3 /Bi 2 MoO 6 heterostructures calcined at 500 °C for 2 h was up to several millimeters, and the diameter was approximately 100–150 nm. The as-prepared samples were characterized by thermogravimetric and differential scanning calorimetry (TG-DSC), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and UV–vis diffuse reflectance spectrum (UV–vis DRS). The photocatalytic degradation tests reveal that the obtained α-Fe 2 O 3 /Bi 2 MoO 6 heterostructures exhibit the higher degradation rate of methylene blue (MB) than the pure Bi 2 MoO 6 nanofibers and TiO 2 (Degussa P25) under the simulated sunlight irradiation. The construction of α-Fe 2 O 3 /Bi 2 MoO 6 heterostructures can effectively impede the recombination of photoelectrons and holes and the possible photocatalytic mechanism has also been discussed in details. [ABSTRACT FROM AUTHOR]

One-dimensional (1D) CeO2/Bi2WO6 heterostructured nanofibers with a diameter of about 300 nm were successfully synthesized by using a straightforward strategy combining an electrospinning technique with a sintering process. The acquired products were characterized by thermogravimetric and differential scanning calorimetric (TG-DSC), Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) surface area measurements, and UV/Vis spectroscopy. The obtained CeO2/Bi2WO6 heterostructured nanofibers exhibited an excellent photocatalytic property for the degradation of Rhodamine B (RhB) dye driven by visible light due to the promoted separation of photoelectrons and holes and the large contact area between the photocatalyst and organic pollutant. [ABSTRACT FROM AUTHOR]

[Display omitted] • Ru-doped SrFe 1-x Ru x O 3-δ perovskite oxides were successfully fabricated through a modified sol–gel method. • The SrFe 0.7 Ru 0.3 O 3-δ exhibits significantly enhanced bifunctional electrocatalytic activities for HER and OER in alkaline electrolytes. • The DFT studies demonstrate Ru doping optimizes the electronic structure of SrFe 0.7 Ru 0.3 O 3-δ and thus improves the charge transfer efficiency. • An electrolyzer with SFR30 as both the anode and cathode catalysts requires only a cell voltage of 1.58 V vs. RHE to drive a current density of 10 mA cm−2 in an alkaline medium. Recently, perovskite oxides have acquired a rapidly growing research interest in energy storage and conversion systems, especially the electrolysis of water. Rational doping is an extremely effective strategy to enhance the hydrogen evolution reaction/oxygen evolution reaction (HER/OER) of the perovskite oxides. Herein, a series of novel bi-functional electrocatalysts were synthesized by doping Ru in SrFeO 3-δ perovskite oxide (SrFe 1-x Ru x O 3-δ , x = 0, 0.15, 0.30, 0.45) which exhibit remarkable enhancements of HER/OER activities and long-term stabilities in the alkaline solution (1.0 M KOH). Among them, SrFe 0.7 Ru 0.3 O 3-δ (SFR30) shows the best electrocatalytic activities for overall water splitting, exhibiting low overpotentials for HER (∼41 mV) and OER (∼334 mV) at −10 and 10 mA cm−2, respectively, generating current densities of 10 mA cm−2 in alkaline electrolytic cell using the potential of 1.58 V. In addition, the SFR30 electrocatalyst exhibits remarkable stability which can be operated continuously for 96 h without significant delay. Density functional theory (DFT) calculations indicate that Ru doping can effectively modulate the adsorption of intermediates on the active sites to achieve excellent electrocatalytic performance. Many new prospects have been opened for the development of bi-functional electrocatalysts for overall water splitting. [ABSTRACT FROM AUTHOR]

• Mo is successfully doped into SrCo 0.5 Fe 0.5 O 3-δ perovskite oxides using a modified sol-gel method. • SrCo 0.5 Fe 0.4 Mo 0.1 O 3-δ requires ∼200 and ∼310 mV overpotentials to reach 10 mA cm−2 for HER and OER. • A current density of 10 mA cm−2 could be achieved by applying a potential of 1.68 V vs. RHE in the SCFM10||SCFM10 electrolyzer. • SrCo 0.5 Fe 0.4 Mo 0.1 O 3-δ exhibits remarkable stability for HER and OER in alkaline electrolyte. Perovskite oxides with high electrocatalytic activities and cost-effectiveness can be developed by rational doping. Here, we fabricate a series of perovskite oxides comprising SrCo 0.5 Fe 0.5-x Mo x O 3-δ (x = 0, 0.05, 0.10, 0.15) doped with different proportions of Fe and Mo elements to enhance the long-term stabilities and electrocatalytic activities for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Among them, SrCo 0.5 Fe 0.4 Mo 0.1 O 3-δ (SCFM10) exhibits the optimum electrocatalytic activity for water splitting, exhibiting overpotentials at −10 mA cm−2 and 10 mA cm−2 of ∼200 mV for HER and ∼310 mV for OER, respectively, generating a current density of 10 mA cm−2 using only 1.68 V in a two-electrode electrolytic cell. Additionally, SCFM10 demonstrates outstanding stability, maintaining continuous operation for 100 h without visible decay. These results give some new points of view into the development of bifunctional catalysts for the purpose of efficient water splitting in a sensible way. [Display omitted] [ABSTRACT FROM AUTHOR]

Electrode materials exhibiting higher structural stability and electrochemical activity remain a priority in improving the electrochemical performance of supercapacitors (SCs). Herein, we report the design and synthesis of a novel nanoplate-on-nanosheet architecture with vertically aligned ZnCo2O4 (ZCO) porous nanoplates anchored on ultrathin delaminated-Ti3C2 (d-TC) nanosheets as a high-performance electrode for electrochemical SCs. The unique robust nanoplate-on-nanosheet adhesion promises fast electron and ion transport, large electroactive surface area, and excellent structural stability. Importantly, benefiting from the features of such a configuration, the ZCO/d-TC-350 composite electrode displays a high specific capacity of 195.8 C g−1 at a current density of 1 A g−1. Moreover, the constructed hybrid supercapacitor (HSC) consisting of ZCO/d-TC-350‖‖active carbon (AC) achieves a high energy density of 15.6 W h kg−1 at a power density of 551.1 W kg−1 and superior long-term stability with 89.5% capacitance retention after 4000 cycles. This work provides a promising strategy for the preparation of advanced MXene-based electrodes for electrochemical capacitors. [ABSTRACT FROM AUTHOR]

The construction of the heterostructures with intimate contacts and prominent sunlight absorption capacity are essential for achieving the highly effective photocatalytic H2 evolution. Here, the CdS/MoS2 heterostructures constituted by CdS nanoparticals loaded on uniform MoS2 nanoribbons were synthesized through solid‐gas reaction and hydrothermal treatments. In the as‐prepared CdS/MoS2 heterostructures, there are large‐area contact interfaces between the external highly dispersed small CdS nanoparticals and MoS2 nanoribbons. Impressively, the optimized CdS/MoS2‐8 photocatalyst delivered the highest hydrogen production rate of 91.2 μmol h−1, which is 9 times that of CdS. It demonstrates that the formation of the heterostructures could effectively promote the separation and transfer of photogenerated charge carriers due to the intimate contacts between CdS nanoparticals and MoS2 nanoribbons. This work would provide a new method to develop efficient photocatalysts for photocatalytic H2 evolution. [ABSTRACT FROM AUTHOR]

[Display omitted] • A new ML model is developed and implemented to transfer knowledge from a hypothetical MOF database to a synthesized MOF database. • Unlike many other TL models, the reference value on the target synthesized MOF database is no longer required, which is very useful for realistic material discovery. • Both geometric and chemical descriptors, which should be combined with advanced machine learning techniques, are important to achieve a good performance. In recent years, many research groups have built a broad array of metal organic framework (MOF) materials databases with computational high-throughput screening. How to utilize the knowledge extracted from these computational datasets to study experimentally synthesized MOFs is an attractive issue. Transfer learning (TL) can solve this problem because of its superior performance in compensating for missing information in data. In this work, we adopt an unsupervised TL framework to predict the methane adsorption capability of synthesized MOFs based on a hypothetical MOF database. Unlike many reported supervised TL models, all reference values on the target synthesized MOF database are absent during TL, which is more challenging and more realistic for new material discovery. The best accuracy of TL from hMOF to CoRE MOF is 70%, and that from tobacco MOF to CoRE MOF achieves 86%. The impact of input features and loss functions on TL is discussed carefully. It can be observed that both geometric descriptors and engineering descriptors play an important role in TL, especially the set of the sure independence screening and sparsifying operator (SISSO) refined engineering descriptors usually performs better than the primary features. Besides, the feature importance analysis helps understand the biases between hypothetical and experimental databases and gives chemical insights into the application of TL. This study provides a practical prospect of machine learning in experimental data processing. [ABSTRACT FROM AUTHOR]

Given its superior structure, the abundance of surface functional groups, and low cost, cotton fiber filtration paper can be used as the support for hydrogen evolution reaction (HER) and oxygen evolution reaction catalysts (OER) instead of copper foam (CF), nickel foam (NF), or carbon cloth (CC). Herein, the chemical plating method was used to create thin self-supporting electrodes based on cotton fiber filtration paper (FP). The Co-Ni-P amorphous nanospheres can be uniformly dispersed on the self-supporting FP due to its porous structure and oxygen functional groups. The Co-Ni-P/FP electrode has an overpotential as low as 125 mV for HER and 320 mV for OER at the current density of 10 mA cm−2. Additionally, according to density functional theory (DFT) calculations, the Co atom added to the Ni-P nanosphere can lead to considerably more charge accumulation around the Co and Ni active sites, which greatly encourages the HER and OER processes. The novel porous support, FP, provides a fresh way the preparation of self-supporting electrodes. [Display omitted] • Filter paper is used to prepare the self-supporting electrode as the substrate. • The preparation method is simple and the properties are stable. • Rich oxygen-containing functional groups of FP promote deposition and dispersion. • Explore the excellent electrochemical performance of amorphous Co-Ni-P/FP by DFT. [ABSTRACT FROM AUTHOR]

The typical experimental flowchart of Ni 3 (VO 4) 2 nanofibers by electrospinning and schematic illustration of photoelectron-hole pair separation mechanism. • Superfine Ni 3 (VO 4) 2 nanofibers are rational designed by an electrospinning strategy. • The band structure and density of states of Ni 3 (VO 4) 2 are simulated via VASP. • 1D superfine Ni 3 (VO 4) 2 nanofibers possess the excellent photoelectric performance. One-dimensional superfine Ni 3 (VO 4) 2 nanofibers with diameter about 60 ± 5 nm have been successfully synthesized by simple and efficient electrospinning process. The construction and photoelectrochemistry performance of photocatalysts are characterized in detail. The relationships between the structures and photocatalytic activities are also discussed detailedly. Compared with Ni 3 (VO 4) 2 powders, superfine Ni 3 (VO 4) 2 nanofibers possess the excellent photoelectric properties, which could be attributed to the specific dimensional effect and large surface area. Moreover, the energy band structure, density of states and free energy of different crystal planes of Ni 3 (VO 4) 2 nanofibers have been simulated by density functional theory and explained in detail. [ABSTRACT FROM AUTHOR]

To develop efficient and stable photocatalysts for visible light pollutant degradation, hierarchical Z‐Scheme WO3/Bi2WO6 nanotubes have been rationally designed and fabricated via a combined electrospinning‐calcination process. Moreover, the morphology of as‐fabricated nanotubes could be tuned by the annealing temperature. Accordingly, the newly‐designed hierarchical Z‐Scheme system highly facilitates the separation and migration of photoinduced charge carriers, and enhances the broadened photoabsorption range and high redox capacity owning to the synergistic effects of WO3 and Bi2WO6. Meanwhile, the corresponding possible formation mechanism is proposed as well. Benefiting from the unique structural features, the optimized 550 °C‐WO3/Bi2WO6 nanotubes exhibit the remarkable photoelectrochemical activity and photocatalytic performance for degrading pollutant models (4‐NP and RhB), among which reaction rate is superior to 500 °C and 600 °C‐WO3/Bi2WO6 counterparts. This work may shed light on rational design and construction of hierarchical Z‐Scheme WO3/Bi2WO6 nanotubes for energy and environment‐related applications. Hierarchical Z‐Scheme WO3/Bi2WO6 nanotubes have been fabricated by electrospinning process. It is noted that 550 °C‐WO3/Bi2WO6 nanotubes exhibit the superior photocatalytic activity compared with 500 °C‐WO3/Bi2WO6 and 600 °C‐WO3/Bi2WO6 photocatalysts, which is attributed to the unique morphology and hierarchical Z‐Scheme system. The successful construction of heterojunction between WO3 and Bi2WO6 effectively inhibits the combination of photoinduced electron‐hole pairs and enhances the charge separation and electron transfer process. [ABSTRACT FROM AUTHOR]

Graphical abstract Ultrafine Pt/WO 3 nanofibers were fabricated and applied as an efficient photocatalyst with enhanced photoelectrochemical properties'. Highlights • Fabricated the ultrafine Pt/WO 3 nanofibers by simple two-step method. • DFT calculations are conducted to prove the bandgap and DOS of Pt/WO 3 nanofibers. • The Pt NPs improve photoelectric performance of WO 3 nanofibers. Abstract The Pt modified ultrafine WO 3 (Pt/WO 3) nanofibers with average diameter of 70 nm, showing excellent photoelectrochemical properties have been successfully prepared via a simple two-step technique. Pt/WO 3 nanofibers with various Pt contents exhibit the excellent photocatalytic activity for Rhodamine B (RhB), better than pure WO 3 nanofibers, which can be ascribed to the synergistic effect arising between Pt and WO 3. Simultaneously, these highly composition-dependent with Pt/WO 3 nanofibers shows the optimized photodegradation efficiency. 1%-Pt/WO 3 nanofibers provide the enhanced photodegradation efficiency (93.7%) under the visible-light irradiation for 140 min. Based on the density functional theory, the first-principle calculations are performed to further explore the synergistic effect, electronic structure and photocatalytic mechanism of the as-prepared photocatalysts. This design opens up further opportunities for improving photocatalysts and understanding for the optimization of photocatalytic activity of these unique materials. [ABSTRACT FROM AUTHOR]

Abstract: The Dy‐ and Eu‐activated Ca3B2O6 phosphors were synthesized by a high‐temperature solid‐state reaction technique and their structural and luminescent properties were investigated. The phosphors are characterized by X‐ray diffraction, photoluminescence spectra, and Commission International de I'Eclairage (CIE) chromaticity coordinates. It is found that the charge compensator Na+ plays an important role in modifying the emission spectral profiles of Dy and Eu ions in the phosphors. The ratio of the emission located at the yellow wavelength portion to that located at the blue wavelength region of the Dy3+ ions can be apparently tuned by changing the Na+ content. The luminescence intensity of the phosphors can be enhanced with introducing Na+ ions as well. The emission colors of Dy/Eu codoped phosphors change from blue to white and successfully acquire the superior white light emission (x = 0.330, y = 0.329) by appropriately tuning the Na+/Dy3+ content and the excitation wavelength. The energy transfer process from Eu2+ to Dy3+ and Eu3+ occurs in the Dy/Eu codoped phosphors, providing a further approach to modify the emission spectral profile of the examined phosphors. The phosphors presented here have promising applications in the fields of light‐emitting diodes. [ABSTRACT FROM AUTHOR]

• 1D MWO 4 (M = Zn, Ni, Cu) nanomaterials were synthesized by electrospinning method. • CuWO 4 nanotubes exhibited superior degradation performances under UV–Vis-NIR light. • NIR responses of CuWO 4 and NiWO 4 were explained by metal ion d-d orbital transition. Photocatalysis is a promising technology for addressing environmental pollution and energy shortages in a carbon neutral way, and highly effective utilization of solar light is very important for water treatment via photocatalysis. In this study, we synthesized one-dimensional wolframite-structured MWO 4 (M = Zn, Ni, and Cu) nanomaterials as UV–Vis–NIR broad spectrum-driven photocatalysts via the electrospinning method, and observed the excellent performances in the photocatalytic degradation of tetracycline (TC) and bisphenol A (BPA) under the UV–Vis–NIR light illumination. The degradation experiments showed that CuWO 4 nanotubes exhibited the highest degradation capability, and achieved the TC removal rates of 91.8% and 94.2% after 140 min and 12 h under UV–Vis and NIR light irradiation, respectively. The UV–Vis–NIR responsive photocatalytic activities and mechanisms could be explained by the charge transfer mechanism and metal ion d-d orbital transition based on the experimental results and density functional theory modulations. Our findings demonstrate that the MWO 4 (M = Zn, Ni, and Cu) photocatalysts could be responsive to the UV–Vis–NIR broad-spectrum lights, representing a major step forward in the development of photocatalytic technology. [ABSTRACT FROM AUTHOR]

This work investigates the effect of fuel reactivity, mixture preparation (premixed or diffusive) and equivalence ratio (φ = 0.6, 1.0) on the combustion and emission characteristics of ethanol, diesel-gasoline, n -heptane-iso-octane, n -heptane-ethanol and decane-ethanol in a constant volume bomb. It provides the direction to improve the combustion efficiency and reduce the pollutant emissions for the internal combustion engines. The fuel selection criterion is to establish the fuel reactivity gradient by blending the high and low octane number fuels. The main conclusions are summarized below: First, the premixed fuel-lean combustion, also known as homogeneous charge autoignition (HCAI), can improve the combustion efficiency by elevating the peak pressure and reducing the combustion duration. The ethanol combustion efficiency increases from 41.0% at 1.0-D condition to 68.7% at 1.0-P condition by breaking the limit of the fuel-air mixing rate, and finally reaches 72.8% at 0.6-P condition through increasing the oxygen concentration and facilitating the hydrocarbon oxidation. Second, the combination of the high reactivity (low RON) and high volatility fuels can further improve the combustion efficiency that the former acts as the distributed ignition source and the latter forms the homogeneous charge. The combustion efficiency of n -heptane-ethanol at 0.6-P condition reaches 97.2%. Third, the HCAI can reduce the NO x emission by enhancing the mixture uniformity, constructing high dilution to lower the peak combustion temperature. Fourth, the premixed fuel-lean combustion produces higher CO and HC emission compared to diffusive combustion due to the relatively low reaction temperature. Fifth, the premixed fuel-lean combustion can significantly reduce the particle mass and number concentration by decreasing the production of the accumulation mode particles. Sixth, the high volatility/RON fuel (such as ethanol) alone is not the best candidate for HCAI combustion because their high autoignition resistance makes it difficult to ignite spontaneously and produce a large number of unburned hydrocarbons. Then they nucleate to form new particles or condense on solid particles. [ABSTRACT FROM AUTHOR]

A novel elm branch-like hierarchical γ-Bi 2 MoO 6 nanostructure was successfully synthesized via a combination of electrospinning and sintering technique. The construction and photocatalytic properties of the samples were spectroscopically and structurally characterized in detail (XRD, FT-IR, SEM, HRTEM, UV-vis DRS, BET, PL, TOC, HPLC, I-t and EIS). The distinctive nanostructures consist of ultrafine nanotubes and ultrathin nanoplates, which afford the large specific surface area and significantly improve the photocatalytic activity. The elm branch-like hierarchical γ-Bi 2 MoO 6 nanostructures exhibit an enhanced performance for the photodegradation of RhB, compared with γ-Bi 2 MoO 6 nanoparticles under visible light irradiation. The electronic structure calculations of photocatalysts were carried out based on density functional theory (DFT). Moreover, the relationship between the structures and photocatalytic activities is also discussed in detail. [ABSTRACT FROM AUTHOR]

One-dimensional ultrathin Pt/CeO 2 /Bi 2 WO 6 nanobelts with an exceptional photoelectrochemical performance have been controllably and delicately fabricated via a simple two-step method. The as-prepared nanobelts were systematically characterized by TG, XRD, FT-IR, SEM, HRTEM, BET, XPS, UV-vis, PL, TOC, HPLC and EIS. The photocatalytic activity of resultant samples has been determined sufficiently through decomposition of methylene blue (MB) and rhodamine B (RhB) dyes. The enhanced photocatalytic performance is significantly improved by loading of Pt nanoparticles (NPs) on CeO 2 /Bi 2 WO 6 nanobelts, and the optimal Pt content is also evaluated. In photocatalysis, the mechanism of ultrathin Pt/CeO 2 /Bi 2 WO 6 nanobelts for the visible light photocatalytic enhancement is thoroughly elucidated. The nanobelts with such attributes could not only lead to the faster development for constructing highly efficient photocatalysts but also aid in our understanding and optimization of their properties. [ABSTRACT FROM AUTHOR]

With doping a bit of phosphorus (P) into the lattice of FeVO nanobelts, FePVO solid solution nanobelts have been successfully synthesized for the first time via a simple electrospinning process. The as-prepared products were characterized by thermogravimetric and differential scanning calorimetry (TG-DSC), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-vis absorbance spectroscopy, and electrochemical impedance spectra (EIS). The results demonstrated that the lattice constants of FeVO were changed and transport of charge carriers was improved after doping P element. Furthermore, the FePVO nanobelts presented an admirable one-dimensional morphology and the excellent photocatalytic properties for the degradation of methylene blue (MB) solution under the visible light irradiation. [ABSTRACT FROM AUTHOR]

The one-dimensional graphene/TiO composite nanofibers with the unique microstructures have been successfully synthesized via an efficient method and showed the improved rate capacity and excellent high rate performances as anode materials for lithium-ion batteries. The existence of graphene not only improves the electronic conductivity for serving as the additional transport channel but also avoids the agglomeration of anatase TiO nanofibers, consequently keeping their high active surface area. The graphene/TiO nanofibers possess the high reversible capacity (284.4 mAh g at a current density of 100 mA g after 100 cycles) and superior cyclic capacity retention at each of the different current rates for sequential cycles and exhibit the outstanding high rate performance with a capacity of 130 mAh g at a current rate as high as 3200 mA g after 300 cycles. The complementary and synergistic effect between anatase TiO nanofibers and graphene indicates that the graphene/TiO nanofibers could be one of the potential candidates for the related energy storage systems. [ABSTRACT FROM AUTHOR]

One-dimensional BiMoWO (x = 0, 0.2, 0.5, 0.67, and 1) photocatalysts have been successfully synthesized for the first time by a straightforward electrospinning technique with a calcination process. The as-formed BiMoWO nanofibers are composed of inter-linked nanosheets of 30-50 nm in size and characterized by thermogravimetric and differential scanning calorimetric, Fourier transform infrared, Raman spectra, X-ray powder diffraction, scanning electron microscope, Brunauer-Emmett-Teller, transmission electron microscope, UV-Vis spectroscopy, photoluminescence, HPLC, and EIS. The photodegradation behaviors towards organic dyes, including rhodamine B (RhB) and methylene blue (MB) are investigated, and the results illustrate that BiMoWO nanofibers exhibit the highest photocatalytic performance under visible light irradiation than BiMoWO (x = 0, 0.2, 0.5, 0.67, and 1) samples. The possible mechanisms of the enhanced photocatalytic properties are discussed in detail. [ABSTRACT FROM AUTHOR]

[Display omitted] • Hierarchical 1D/2D Ni(OH) 2 /PCC is fabricated via a facile hydrothermal route as the positive electrode. • The porous corn stigma-derived carbon with the 3D open framework is preparated as the negative electrode. • Explore the excellent electrochemical performance of 1D/2D Ni(OH) 2 /PCC by DFT. • The hybrid supercapacitor displays supeiror energy and power density. Enhancing the energy density of supercapacitors is of great scientific and technological importance, producing a larger energy density than traditional symmetrical carbon supercapacitors. Herein, a hybrid supercapacitor based on an activated corn stigma-derived carbon (PCC) electrode combined with a large-capacity faradic 1D nanofiber/2D nanosheet Ni(OH) 2 electrode is designed to fulfill this goal. Benefiting from the highly conductive, porous construction, and 3D open framework of PCC electrode couple with unique hierarchical 1D nanofiber/2D nanosheet Ni(OH) 2 , such 1D/2D Ni(OH) 2 /PCC electrode is capable of increasing accessible active sites, shortening ion-diffusion path, and accelerating mass transfer. More importantly, DFT calculations unveil that 1D/2D Ni(OH) 2 /PCC composites own high electrical conductivity and OH– adsorption energy. Therefore, the specific capacity of the 1D/2D Ni(OH) 2 /PCC composite electrode reaches 655.9C g−1 at the current density of 1 A/g. Moreover, such hybrid 1D/2D Ni(OH) 2 /PCC||PCC supercapacitor show an outstanding energy density and power density of 38.6 Wh kg−1, and 1.03 kW kg−1, respectively. This work provides the possibility of fabricating hierarchical hydroxide/bio-carbon as a better electrode for high-energy–density electrochemical supercapacitors. [ABSTRACT FROM AUTHOR]

Semiconductor-based photocatalyst serves as an attractive candidate for harnessing solar energy to generate renewable hydrogen via water splitting. Here, a novel Au/SrTiO 3 /TiO 2 (T3) photocatalyst of 3D SrTiO 3 /TiO 2 hollow nanosphere decorated by plasmonic Au nanoparticle (NP) is precisely constructed via an in-situ growth of cubic SrTiO 3 on anatase TiO 2 hollow nanospheres. By carefully regulating the SrTiO 3 /TiO 2 interface structure, the optimized Au/SrTiO 3 /TiO 2 (T3) photocatalyst achieves a remarkable photocatalytic H 2 evolution rate of 327.8 μmol g−1 h−1 without Pt as cocatalyst. Specifically, spectroscopic analyses and characterization results comprehensively prove that the favorable plasma electric field (Au) and the internal electric field (SrTiO 3 /TiO 2 heterojunction) coupled with the 3D electron transfer channel in 3D Au-SrTiO 3 /TiO 2 hollow nanospheres synergistically promote the interfacial charge separation and accelerate the interfacial transfer of charge carriers for efficient solar-driven photocatalytic H 2 evolution. This work presents a new strategy for the rational design of plasmonic metal functionalized 3D heterojunction photocatalysts for highly efficient solar-to-chemical energy conversion. [Display omitted] • Au-SrTiO 3 /TiO 2 hollow nanospheres are prepared for photocatalytic water splitting. • 3D hollow sphere unit structure provides electron transfer channels. • The plasma effect and internal electric field promote charge separation and transfer. • Au/SrTiO 3 /TiO 2 photocatalyst achieved a remarkable photocatalytic H 2 evolution. [ABSTRACT FROM AUTHOR]

We investigate the rheological and thermodynamic features of SiO 2 – Al 2 O 3 – Bi 2 O 3 – Na 2 O– MeO glasses (Me = Mg, Ca, Sr and Ba) using calorimetry and viscosity measurements. The results show a striking phenomenon: the glass containing MgO shows an obvious deviation in glass transition temperature T g , configurational heat capacity Δ C p and dynamic fragility m from the linear tendency of glasses containing Ca 2+ , Sr 2+ and Ba 2+ ions. It is also found that the content of non-bridging oxygen decreases accompanying a increase of bridging oxygen content when CaO is substituted by MgO from the O 1s XPS data. This implies that Mg 2+ serves as intermediate rather than network modifier like other alkaline earth cations in the studied silicate glass. Furthermore, the configurational entropy S c ( T ) based on the theories of Adam-Gibbs (AG) and iso-structural viscosity ( η iso ) shows that the structural role of Mg 2+ in the studied silicate glass does not change much with temperature. This is verified by the unique infrared absorption band (∼1055 cm −1 ) of fast-quenched glass Mg. [ABSTRACT FROM AUTHOR]

[Display omitted] • Hierarchical NiC 2 O 4 /Ni(OH) 2 nanospheres are synthesized via a simple two-step hydrothermal method as the positive electrode. • The porous biomass-derived carbon with the honeycomb structure is obtained from pine petals as the negative electrode. • Hierarchical NiC 2 O 4 /Ni(OH) 2 nanospheres and the porous biomass-derived carbon possess a high specific capacity. • The hybrid supercapacitor exhibits excellent energy and power density. The high-performance hybrid supercapacitor (HSC) with high power capability and stable cyclability is intensively pursued as a next-generation energy storage device. Here, a kind of hierarchical NiC 2 O 4 /Ni(OH) 2 nanospheres, consisting of subunits of NiC 2 O 4 nanorods and Ni(OH) 2 nanospheres, are synthesized via a two-step hydrothermal method. The hierarchical NiC 2 O 4 /Ni(OH) 2 nanosphere positive electrode, benefiting from the synergistic effect of unique hierarchical structure and built-in electric fields, significantly boosting electron transmission capability and accelerating the ion/electron transfer rate, delivers an excellent specific capacity of 668 C g−1 at 1 A g−1. In addition, the porous biomass-derived carbon (PBC) with the honeycomb structure from pine petals as the negative electrode shows a remarkable electrochemical performance, exhibiting a specific capacitance of 249.7 F g−1 at 1 A g−1. As such, an assembled HSC of NiC 2 O 4 /Ni(OH) 2 ||PBC based on hierarchical NiC 2 O 4 /Ni(OH) 2 nanospheres positive electrode and PBC negative electrode display a conspicuous energy density of 31.07 Wh kg−1, and a power density of 833.47 W kg−1 at a maximum potential window of 1.7 V. This innovative hierarchical engineering of double nickel-based composites with bio-carbon provides an advanced enlightenment for high-performance HSCs. [ABSTRACT FROM AUTHOR]

A newcomposite photocatalyst CdSe-sensitized TiO2nanorodarray (CdSe/TiO2NRA) grown on fluorine-doped tin oxide(FTO) coated with a TiO2:Yb3+,Er3+thin film was constructed. The TiO2:Yb3+,Er3+thin film acted as a medium for converting near-IR lightto visible light via an upconversion process and reduced electron–holerecombination. TiO2NRAs with high specific surface areasand well-aligned nanostructures can provide a fast transfer pathwayfor photogenerated electrons. The CdSe/TiO2NRAs extendedthe optical response from the ultraviolet to visible region, whichcan generate more electron–hole pairs. The composite photocatalystTiO2NRAs/TiO2:Yb3+,Er3+exhibited excellent photocatalytic activity toward the degradationof Rhodamine B. The composite structure can not only extend the absorptionof TiO2but also consequently reduce electron–holerecombination, which improve the photocatalytic efficiency of thecomposite photocatalyst. Moreover, the photocatalyst grown on FTOsubstrates directly makes it possible to collect and recycle. [ABSTRACT FROM AUTHOR]

• Co 3 V 2 O 8 -T (T = temperature/°C) are prepared as bifunctional electrocatalysts. • Co 3 V 2 O 8 -400 nanofibers show small Tafel slopes of 43 and 63 mV dec−1 for ORR and OER. • The Co 3 V 2 O 8 -400 nanofiber has the best catalytic activities for ORR and OER. • The mechanism of Co 3 V 2 O 8 -400 nanofiber is simulated by DFT. Highly active and stable bifunctional electrocatalysts towards oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are necessary for practical fuel cells, metal-air batteries, and water splitting. Herein, we report a series of bifunctional Co 3 V 2 O 8 -T (T = temperature/°C) electrocatalysts by using Co-carbon electrospun nanofiber as a template, followed by a one-step calcination process. As expected, the developed Co 3 V 2 O 8 -400 nanofiber electrocatalyst shows a very small Tafel slope of 43 and 63 mV dec−1 for the ORR and OER in the alkaline solution, respectively. In addition, density functional theory (DFT) calculations reveal that the metallic conductivity and interface V-Co interaction of Co 3 V 2 O 8 -400 nanofiber boost ORR and OER electrocatalytic reactions. [ABSTRACT FROM AUTHOR]

The pursuit of a desirable photocatalytic technology has always been accompanied by photocatalyst design and development, marking high activity, long-term stability, and low cost. Herein, an in-situ deposition approach is used to integrate plasmonic 0D Ag nanoparticles on the surface of 2D slice-like 2,9,16,23-tetranitrocopper(II) phthalocyanine (CuPc) sensitized 1D Bi 2 MoO 6 nanofibers (Ag-CuPc/Bi 2 MoO 6) for visible-light-induced tetracycline (TC) photocatalysis. Benefiting from the combination of 2D CuPc sensitization, and surface plasmon resonance (SPR) effect of 0D Ag nanoparticles, we experimentally find that the Ag-CuPc/Bi 2 MoO 6 nanofibers boost the visible-light utilization efficiency, promote charge transfer, and separation, and accelerate electron redox transformation in TC photocatalysis. The superior photocatalytic activity is attributed to the strong interfacial interaction, and Z-scheme heterojunction synergy in Ag-CuPc/Bi 2 MoO 6 nanofibers. This work opens new horizons for the delicate design of promising Z-scheme visible-light photocatalysts for the removal of antibiotics in wastewater, realizing water purifications. A novel Ag-decorated CuPc/Bi 2 MoO 6 nanofiber heterojunction photocatalyst was successfully synthesized. Benefiting from the combination of the CuPc sensitization, and the SPR effect of Ag nanoparticles, Ag-CuPc/Bi 2 MoO 6 boosts visible-light utilization efficiency, and promotes the separation efficiency of photogenerated carriers. Therefore, the photocatalytic activity of Ag-CuPc/Bi 2 MoO 6 was improved significantly in tetracycline degradation. [Display omitted] • A novel plasmonic Ag-decorated CuPc/Bi 2 MoO 6 nanofiber was successfully fabricated. • The separation efficiency of e−/h+ was enhanced due to the sensitization of CuPc, and SPR effect of Ag nanoparticles. • Ag-CuPc/Bi 2 MoO 6 exhibited excellent properties in TC degradation. • A possible Z-scheme photocatalytic mechanism was evidenced by MS and ESR analysis. [ABSTRACT FROM AUTHOR]

Photocatalysis technology has attracted great attention in the field of wastewater purification for plantation purposes. In the present work, we report the preparation, characterization, and application of flexible γ/γ′ -Bi 2 MoO 6 /N-doped carbon (Bi 2 MoO 6 /N-C) nanofiber membranes in tetracycline (TC) treatment and Vigna radiata growth. The phytotoxicity of degraded intermediates in treated water was evaluated for seed germination and growth of Vigna radiata. The as-prepared flexible Bi 2 MoO 6 /N-C homojunction nanofiber membrane, composed of subunits of γ-Bi 2 MoO 6 nanoparticles and γ′ -Bi 2 MoO 6 nanorods, showed strong visible-light harvesting capability, and good photogenerated electron-hole separation, which displayed the better photocatalytic efficacy in the TC treatment, in terms of degradation rate (97%, 60 min), and recyclability (4 cycles). Further, the germination and growth of Vigna radiata seeds were used to check the phytotoxicity level of the photocatalyst itself (0–10,000 mg/L), the treated and untreated TC solution. Phytotoxicity studies were undertaken via growing Vigna radiata in this Bi 2 MoO 6 /N-C photocatalyst solution and treated TC solution. The results demonstrated that Vigna radiata thrived in photocatalyst solution even at a high concentration of 10,000 mg/L and TC solution treated by the photocatalyst. Our work could afford an effective multifunctional photocatalyst for improving water quality for irrigation and plantation purposes. [Display omitted] A novel flexible Bi 2 MoO 6 / N-C homojunction nanofiber membrane was synthesized successfully via an electrospinning-hydrothermal and calcination process. The as-prepared flexible Bi 2 MoO 6 /N-C membrane showed excellent photocatalytic degradation of TC due to the strong visible-light harvesting capability, and good photogenerated electron-hole separation. Furthermore, the phytotoxicity studies was conducted towards growing Vigna radiate. • A flexible Bi 2 MoO 6 /N-C homojunction nanofiber membrane was synthesized successfully. • The Bi 2 MoO 6 /N-C flexible membrane displayed a better photocatalytic degradation rate (97%, 60 min) for TC. • The Bi 2 MoO 6 /N-C flexible membrane has excellent recyclability. • Phytotoxicity studies were conducted through growing Vigna radiate. [ABSTRACT FROM AUTHOR]

The impurity energy level of Co doped MoO 3 nanobelts can promote the efficiency of electron hole separation and improve the degradation rate of tetracycline under solar light. [Display omitted] • The Co-doped MoO 3 nanobelts were designed to degrade tetracycline. • The band structure and density of states of Co-doped MoO 3 nanobelts were simulated. • The 3%Co-doped MoO 3 nanobelts showed excellent photoelectric property. This work reports one-dimensional Co-doped MoO 3 nanobelts for photodegradation of tetracycline under simulated sunlight irradiation for the first time. Benefiting from the synergistic effect between the optimized structure of material morphology and chemical doping, 3%Co-doped MoO 3 nanobelts exhibit even better photocatalytic activity compared to other samples, highlighting the structure-specific reactivity. The doping introduction can lead to impurity level, efficiently promoting the separation and transportation of photogenerated electron-hole pairs. Moreover, the electronic structure of photocatalysts was investigated by density functional theory as qualitative confirmation for experiments, and the photocatalytic mechanism was proposed in detail. [ABSTRACT FROM AUTHOR]

The schematic illustration of experimental synthesis of CoTiO 3 @NiO and the SEM images of CoTiO 3 and CoTiO 3 @NiO as well as the schematic illustration of photoelectron-hole pair separation mechanism in CoTiO 3 @NiO under simulated sunlight illumination. • An unique core–shell structure of CoTiO 3 @NiO was prepared. • A direct Z-scheme photocatalytic mechanism was presented. • The CoTiO 3 @NiO composite posseses superior photocatalytic performance. The hierarchical binary 1D@2D CoTiO 3 @NiO Z-scheme heterojunctions with well-defined core–shell feature display the enhanced photocatalytic activity for antibiotic tetracycline decomposition under visible light illumination. The obtained CoTiO 3 @NiO heterostructured sub-microbelts show a superior photocatalytic efficiency to the pristine CoTiO 3 sub-microbelts, and NiO nanoclusters. The TC removal efficiency of CoTiO 3 @NiO sub-microbelts is 1.75 and 2.15 times higher than that of pristine CoTiO 3 , and NiO, respectively. The electrospinning CoTiO 3 sub-microbelts are decorated uniformly with in situ nanosheets of NiO longitudinally aligned through a facile two-step precipitation-calcination processure. The Z-scheme heterojunctions consisting of CoTiO 3 and NiO efficiently accelerate photo-generated electron-hole separation efficiency, and afford a high specific surface area, which ultimately improve the efficiency of TC degradation. The profitable carrier transmission mechanism and special core–shell structure in the CoTiO 3 @NiO system are in charge of the elevated catalytic activity because of the formed Z-scheme system. These features demonstrate that the hierarchical CoTiO 3 @NiO core–shell heterojunctions have the great application potential for tetracycline removal from wastewater. [ABSTRACT FROM AUTHOR]

The NiS/CMS electrode is synthesized by using biological yeast as a template. The charge density difference image of NiS/CMS show that the electron transfer from CMS to NiS, which is beneficial to improve the electrochemical performance. The concept of green bio-based templat can serve as a hopeful option for developing high energy density supercapacitors. • NiS/CMS binary hybrid spheres are obtained by using biological yeast as a template. • NiS/CMS electrode possess high specific capacitance and excellent rate performance. • NiS/CMS||AC device show the excellent energy and power density. • Explore the excellent electrochemical performance of NiS/CMS by DFT. Yeast, as a natural rich-nitrogen biotemplate, holds great potential for designing of carbon microspheres (CMS) towards electrochemical devices. We rationally design and synthesize novel NiS/CMS binary hybrid microspheres by using biological yeast as carbon parental template. It is found that the introduction of bio-charcoal and the good NiS/CMS interface effect are the crucial factors for the application of electrochemical capacitors. These NiS/CMS binary hybrid microspheres show high specific capacitance of 1594 F g−1 at 1 A g−1, and the hybrid supercapacitor (HSC) display great energy density, power density, and improved cycling stability. Density functional theory (DFT) calculations indicate that NiS/CMS composite enhances the Ni d-orbital electronic states around the Fermi level, and meanwhile the unique electronic arrangement of d-orbital promotes synergistically the overall composite redox reaction. The concept of hybrid construction of electrode can serve as a hopeful option for developing high energy density supercapacitors. [ABSTRACT FROM AUTHOR]

A kind of magnetic covalent organic frameworks (Fe 3 O 4 @TpND) is successful synthesized by the solvothermal method. The synthesis process involves two steps, where the first step corresponding to the synthesis and amino- modification of magnetic particles (Fe 3 O 4 -NH 2) and the second step launched with COF polymerization outside Fe 3 O 4 -NH 2. This kind of novel materials (Fe 3 O 4 @TpND) could inherit the physicochemical superiority of COF plane and the easy recoverability of Fe 3 O 4. The experimental results confirm that Fe 3 O 4 @TpND possessed a favorable adsorption capacity (114.97 mg L−1, at 298 K and pH 6.0), rapidly uptake rate, a broad pH range, and superior renewability on the removal of bisphenol-A (BPA). To shed more light on the sorption mechanism, both of static density functional theory (DFT) calculation and molecular dynamic (MD) simulation are introduced to portray the molecular-scale interaction between TpND and BPA. By exploring the geometric structures, as well as the energetic and electronic properties of the complex, the phenolic aldehyde groups in TpND were found to exert significant contribution to capture BPA molecules via the hydrogen bonding effects. From the perspective of dynamic MD simulation, the size of BPA cluster and physical pore structure of the adsorbent also possess a remarkable aggregating effect on the sorption process. Accordingly, this study provides crucial fundamental and valuable knowledge of COF materials applied in the field of water purification. Unlabelled Image • Magnetic covalent organic frameworks (Fe 3 O 4 @TpND) were successfully synthesized. • Fe 3 O 4 @TpND possessed good sorption capacity and renewability on the removal of BPA. • The adsorption mechanism was depended on the phenolic aldehyde groups. • The aggregation behavior of the BPA clusters was highlighted by MD simulation. [ABSTRACT FROM AUTHOR]