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For heterogeneous catalysts, the active sites exposed on the surface have been investigated intensively, yet the effect of the subsurface‐underlying atoms is much less scrutinized. Here, a surface‐engineering strategy to dope Ru into the subsurface/surface of Co matrix is reported, which alters the electronic structure and lattice strain of the catalyst surface. Using hydrogen evolution (HER) as a model reaction, it is found that the subsurface doping Ru can optimize the hydrogen adsorption energy and improve the catalytic performance, with overpotentials of 28 and 45 mV at 10 mA cm−2 in alkaline and acidic media, respectively, and in particular, 28 mV in neutral electrolyte. The experimental results and theoretical calculations indicate that the subsurface/surface doping Ru improves the HER efficiency in terms of both thermodynamics and kinetics. The approach here stands as an effective strategy for catalyst design via subsurface engineering at the atomic level. [ABSTRACT FROM AUTHOR]

In this paper, uniform NaGdF4:Yb3+, Er3+ nanorods doped with Fe3+ were synthesized by a facile hydrothermal method. The prepared NaGdF4:Yb3+, Er3+ doped with Fe3+ displayed hexagonal phase structure from XRD pattern and uniform nanorods with narrow size distribution from TEM. The signal of Fe3+ is accompanied with the Yb3+ and Er3+ from EDX line-scanning, which was confirmed that Fe3+ was doped successfully. The NaGdF4:Yb3+, Er3+ nanorods doped with Fe3+ show absorption of near-infrared region from UV–Vis absorption spectra. The upconversion luminescence intensity enhances with increasing content of Fe3+ under 980 nm excitation. When stoichiometric ratio of Fe3+ is 20 mol%, the strongest upconversion emission intensity could be obtained. But the upconversion luminescence would become weak when the stoichiometric ratio of Fe3+ is above 20 mol%. Based on above analysis, it is inferred that there is energy conversion between Fe3+ and rare earth ions by the luminescence mechanism. In this work, it provides a facile method for preparation of NaGdF4:Yb3+, Er3+ nanorods, which displays improving upconversion luminescence by Fe3+ doping. [ABSTRACT FROM AUTHOR]

Multicomponent nanocomposite colloidal spheres were synthesized with NaYF 4 :Yb,Er upconversion nanoparticle and CdSe quantum dots for tailoring visible emission. The CdSe/NaYF 4 :Yb,Er colloidal spheres were synthesized by improved emulsion-based self-assembly approach. They are well-dispersed in the colloidal sphere by electron diffraction X-ray mapping patterns. The colloidal spheres exhibited near-infrared photoresponse property. The intensity of short-wavelength emission at 408 nm was drastically weakened, and a red emission at 655 nm is substantially increased. Both the mechanism and multi-photon process of upconversion photoresponse was determined. It offers facile strategy to assemble multicomponent nanocomposite colloidal spheres for tuning visible emission. The multicomponent nanocomposite CdSe/NaYF 4 :Yb,Er colloidal spheres were constructed and its visible emission was tuned under near-infrared excitation. Unlabelled Image [ABSTRACT FROM AUTHOR]

The well-defined NaGdF4:Yb,Er nanorods (NRs) with various aspect ratios were synthesized using a facile hydrothermal method. The morphology and crystal phase of NRs could be controlled by reaction conditions. NaGdF4:Yb,Er NRs with various aspect ratios could be synthesized and their upconversion (UC) luminescence was tuned. It is displayed that the NRs with aspect ratios about 5 exhibited the strongest UC luminescence among samples. The growth mechanism and morphology transition of NRs had been deduced by schematic diagram. And UC mechanism had been determined by energy level diagrams. Compared with previous reports, the work provided a facial method for UCNRs with various aspect ratios at lower temperature. NaGdF4:Yb,Er nanorods (NRs) with various aspect ratios were synthesized using a facile hydrothermal method at lower temperature. The upconversion luminescence of various aspect ratios was studied, and the NRs with aspect ratio of about 5 exhibited the strongest luminescence among the samples. Both the growth mechanism and upconversion mechanism of NRs had been deduced by schematic diagram. [ABSTRACT FROM AUTHOR]

Highly monodispersed core-shell structured NaGdF 4 :Yb,Er@SiO 2 @Eu(TTA) 3 Phen(2-Thenoyltrifluoroacetone (TTA), 1,10-Phenanthroline monohydrate (Phen)) nanospheres were synthesized via two-step process. These nanospheres with diameter of 13 nm were encapsulated in SiO 2 shell via micro-emulsion preparation. The ligand-sensitized Eu complexes attached to the outer surface of SiO 2 . The green (542 nm) and red (610 nm) light were excited by NIR and UV illumination, respectively. Thus, tunable photoresponse was possible in the core-shell structured hybrid nanocomposites. Under upconversion process, 5-fold increase at 542 nm and a 14-fold increase at 660 nm could be achieved under 980 nm laser, respectively. [ABSTRACT FROM AUTHOR]

Inorganic-organic nanocomposites are synthesized and applied in polymer solar cells (PSCs) for improving power conversion efficiency (PEC). The hexagonal NaYbF 4 :Tb/Eu nanocrystals are synthesized, and then two organic molecules, phenanthroline (Phen) and thenoyltrifluroacetone (TTA), are introduced to modify the surface of the NaYbF 4 :Tb/Eu. As organic antennas, Phen and TTA can absorb UV and then transfer energy to inorganic nanocrystals. The prepared nanocomposites combine upconversion (UC) and downshift (DS) process under excitation, which can convert them into visible light. Thus, the inorganic-organic nanocomposites display photoresponse both in UV and NIR region. Two organic ligands and Tb 3+ play an indispensable role during the energy transfer process. The enhanced UC and tunable DS emission match well with absorption of active layer of PSC, which can enhance the performance of PSC. The open-circuit voltage (V oc ) and short-circuit current density (J sc ) of the devices are about 0.77 V and 16.48 mA cm −2 , respectively. And the PEC of PSC can be increased 7.85%, which is about 10.2% higher than that of the reference device without UC and DS. [ABSTRACT FROM AUTHOR]

The well-defined lanthanide co-doped upconversion nanoparticles(UCNPs) had been synthesized using a simple solvothermal route at 150 °C, which was lower than previous reports. The shuttle-like and spherical UCNPs co-doped by Yb 3+ /Tm 3+ had been prepared, respectively. The morphology, crystal phase and size distribution of various UCNPs could be easily controlled. The growth mechanism and morphology transition of UCNPs had been deduced by schematic diagram. UC luminescence could be tuned by employing different host lattices (GdF 3 , YF 3 , NaGdF 4 and NaYF 4 ). NaGdF 4 :Yb 3+ /Tm 3+ displayed the strongest UC luminescence at 475 nm among four kinds of UCNPs, and its emission intensity was almost 10 times higher than that of NaYF 4 :Yb 3+ /Tm 3+ . UC mechanism had been determined by energy level diagrams. It’s revealed that the accumulation and energy transfer of Gd 3+ could be demonstrated in polycrystalline structure. The work provided a simple method for preparation of UCNPs with tunable UC luminescence. [ABSTRACT FROM AUTHOR]

Graphical abstract [ABSTRACT FROM AUTHOR]

Flexible lithium-ion batteries (LIBs) have recently attracted increasing attention with the fast development of bendable electronic systems. Herein, a facile and templatefree solvothermal method is presented for the fabrication of hybrid yolk-shell CoS2 and nitrogen-doped graphene (NG) sheets. The yolk-shell architecture of CoS2 encapsulated with NG coating is designed for the dual protection of CoS2 to address the structural and interfacial stability concerns facing the CoS2 anode. The as-prepared composite can be assembled into a film, which can be used as a binder-free and flexible electrode for LIBs that does not require any carbon black conducting additives or current collectors. When evaluating lithium-storage properties, such a flexible electrode exhibits a high specific capacity of 992 mAh g-1 in the first reversible discharge capacity at a current rate of 100 mA g-1 and high reversible capacity of 882 mAh g-1 after 150 cycles with excellent capacity retention of 89.91 %. Furthermore, a reversible capacity as high as 655 mAh g-1 is still achieved after 50 cycles even at a high rate of 5 C due to the yolk-shell structure and NG coating, which not only provide short Li-ion and electron pathways, but also accommodate large volume variation. [ABSTRACT FROM AUTHOR]

The plasmonic Ag nanoparticles match with vertically aligned N-doped TiO 2 nanotube arrays, which display improving photoelectrochemical performance. N-doped anatase nanotube arrays are fabricated firstly, and then cubic Ag nanoparticles of diameter 5 nm are deposited on TiO 2 nanotubes without organic additives at room temperature. X-ray photoelectron spectroscopy shows that the oxygen vacancies and N impurity are revealed in N-doped TiO 2 . The electrical properties of samples are investigated by systematic photoelectrochemical measurement. The charge transfer ability of TiO 2 , N-doped TiO 2 and Ag/N-doped TiO 2 is presented directly by Electrochemical impedance spectroscopy and Mott–Schottky measurement, respectively. The carrier density of Ag/N-doped TiO 2 is higher 2 orders of magnitude enhancement of TiO 2 . Furthermore, its photocurrent responds rapidly with illumination owing to fast photoelectron transport. And photocurrent density is 0.14 mA cm −2 at 1.23 V RHE , which is the highest among samples. Finally, the mechanism of improving photoelectrochemical activity is schematically displayed. The plasmonic Ag/N-doped TiO 2 composties are favorable for the separation for photoelectron-hole pairs and increasing electron transfer, leading to a considerably photoelectrochemical performance under sunlight. The modified nanotube arrays provide potential application in photoelectrochemical cell. [ABSTRACT FROM AUTHOR]

The structure of biomimetic approach to converting sunlight was applied for design of composite materials. Here, hierarchical tree-like heterostructure Ag/ZnO (Ag wt%: 8.9%) arrays were fabricated by two-step electrodeposition, and it exhibited improved activity during photoelectrochemical water oxidation. The wurtzite-structured ZnO arrays prepared are the "trunk". Ag nanoclusters were selectively deposited on the top of arrays as the "leaf", which can strongly interact with visible light due to surface plasmon resonance. The inducted electromagnetic fields around Ag would efficiently propagate energy to composites by hot electrons injection. Based on morphology and crystal structure analysis, the linear sweep voltammagrams display that photocurrent increase to 0.17mA/cm2 at 1.23 VRHE, and the photo-to-hydrogen generation is 0.23%. Additionally, the amperometric I-t curves collected without voltage displayed better photocurrent response under sunlight. The kinetics of PEC process at the electrode surface was investigated by electrochemical impedance spectroscopy (EIS). The mechanism was deduced based on the energy level of ZnO and Ag. The designed plasmonic crystal system exhibited that tree-like heterostructure is favorable for improving sunlight absorption and photoeletrochemical performance. [ABSTRACT FROM AUTHOR]

The various interactions occurring between pyrrole and benzene are a particularly appropriate model, as they are viewed as better X-H···π examples. A combined and sequential use of Quantum Mechanical (QM) calculations and Molecular Dynamics (MD) simulations was applied to investigate the different intermolecular interactions for benzene and pyrrole as clusters and its liquid mixture. All the cluster structures were fully optimized by the B2PLYP-D methods (including dispersion correction) with jun-cc-pVTZ (a revised aug-cc-pVTZ basis set). MD simulation with OPLS-AA force field was used to study the liquid mixture of benzene/pyrrole at different temperatures. Two types of N-H···π hydrogen bonds are preferred interactions compared with C-H···π interactions, either as clusters or as its liquid mixture. Based on the QM results, we clarify the difference in red-shifts of N-H bond of N-H···π hydrogen bonds observed by Jet FT-IR (Phys Chem Chem Phys 10: 2827, ). Meanwhile, the nature of various X-H···π interactions is unveiled by atoms in molecules (AIM), natural bond orbital and energy decomposition analysis (EDA). Furthermore, in light of QM results, MD simulation results further characterize the behavior and structural properties of these interactions. Finally, we proposed an original idea to explain the strength variation of different N-H···π hydrogen bond in liquid mixture based on AIM and EDA analysis. Graphical Abstract: [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

A combined and sequential use of quantum mechanical (QM) calculations and classical molecular dynamics (MD) simulations was made to investigate the σ and π types of hydrogen bond (HB) in benzene-water and pyrrole-water as clusters and as their liquid mixture, respectively. This paper aims at analyzing similarities and differences of these HBs resulted from QM and MD on an equal footing. Based on the optimized geometry at ωb97xD/aug-cc-pVTZ level of theory, the nature and property of σ and π types of HBs are unveiled by means of atoms in molecules (AIM), natural bond orbital (NBO) and energy decomposition analysis (EDA). In light of the above findings, MD simulation with OPLS-AA and SPC model was applied to study the liquid mixture at different temperatures. The MD results further characterize the behavior and structural properties of σ and π types HBs, which are somewhat different but reasonable for the clusters by QM. Finally, we provide a reasonable explanation for the different solubility between benzene/water and pyrrole/water. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Abstract: Compared to conventional methods, a simple route is offered for synthesis of BaCO3 with CO2 and least energy consumption. And the morphology of BaCO3 was tuned by controlling reaction conditions. The X-ray diffraction (XRD), Fourier transform infrared (FTIR), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and selected area electron diffraction (SAED) were employed to characterize the products, the results showed that the products with various morphologies had the same crystal phase and growth direction. However, the distinct difference of the prepared products were determined by Raman and UV–vis spectra, showing shape-dependent optical properties. The results provide a useful model system for investigating the shape-dependent optical properties of carbonate nanocrystals. [Copyright &y& Elsevier]

Abstract: The nanostructured ZnS of cubic nanocorals and open-benzene ring has been synthesized by the biomolecule-assisted method in mixture of supercritical carbon dioxide and water as reaction medium at 150°C and 28MPa. X-ray diffraction, scanning electron microscopy, transmission electron microscopy, photoluminescence spectrum of sample were characterized. The sodium tripoly phosphate and CO2 as well as high-pressure condition might be the key factors for formation of the particular morphologies and nanostructures of ZnS. This synthesis method could be employed for preparation of other semiconductor nanomaterials. [Copyright &y& Elsevier]

Abstract: The cubic PbS nanoflowers were successfully synthesized by the biomolecule-assisted method in the presence of supercritical carbon dioxide. This is an effective, simple and green synthetic method for the preparation of nanomaterials. It is noteworthy that the dosage of cetyltrimethylammonium bromide (CTAB) and chitosan as well as appropriate reaction time and pressure of system are crucial to form the unusual nanoflower structured PbS. The unique nanoflowers have numerous petals, which grow along the 〈100〉 direction as a single crystal. Especially, the nanoflower PbS indicates better sensitivity to the laser power via Raman spectra. Although the product size of PbS obtained is larger than the Bohr radius, its UV–vis absorption spectrum shows a remarkable blue-shift from that of bulk PbS due to quantum-confinement effects. [Copyright &y& Elsevier]

Hollow nanomaterials consisting of non‐noble metal oxides have wide applications in catalysis, and many preparation methods for this kind of structures are established. However, it is still challenging to fabricate non‐noble‐metal hollow structures featuring high crystallinity, regular polyhedral morphologies, and small sizes, owing to their relatively low chemical stability and the stringent hollowing conditions. Here in this work, an optimized self‐templating synthesis method with refined control over the heating program and solution environment, which can alleviate the common issues of morphology and crystallinity degradation from precursors during hollowing process, is reported. Through this method, highly crystalline Cu2O nanobox with sizes below 50 nm is successfully prepared. Benefiting from the unique hollow structures, the Cu2O nanobox/C catalyst gives outstanding performances in catalyzing the oxidative homocoupling of phenylacetylene, with the advantages of lower metal loading, mild reaction conditions, and no additives. This optimized method can be extended to the preparation of other non‐noble‐metal hollow materials with sophisticated architectures. [ABSTRACT FROM AUTHOR]

Ferromagnetic resonance (FMR) is one of the most important characteristics of soft magnetic materials, which practically sets the maximum operation speed of these materials. There are two FMR modes in exchange coupled ferromagnet/nonmagnet/ferromagnet sandwich films. The acoustic mode has relatively lower frequency and is widely used in radio-frequency/microwave devices, while the optical mode is largely neglected due to its tiny permeability even though it supports much higher frequency. Here, a realistic method is reported to enhance the permeability in the optical mode to an applicable level. FeCoB/Ru/FeCoB trilayers are carefully engineered with both uniaxial magnetic anisotropy and antiferromagnetic interlayer exchange coupling. This special magnetic structure exhibits a high optical mode frequency up to 11.28 GHz and a maximum permeability of 200 at resonance. An abnormally low inverse switch field (<200 Oe, less than 1/5 of the single layer) is observed which can effectively switch the system from optical mode with higher frequency into acoustic mode with lower frequency. The optical mode frequency and inverse switch field can be controlled by tailoring the interlayer coupling strengths and the uniaxial anisotropy fields, respectively. The tunable optical mode resonance thus can increase operation frequency while reduce operation field overhead in FMR based devices. [ABSTRACT FROM AUTHOR]

In this article, we creatively incorporate naked Ag nanoparticles (nAgp), SiO 2 -covered Ag nanoparticles (SiAgp), and naked Ag nanoplates (nAgPl) into solution-processed tungsten oxide (WO 3 ) hole transport layer in polymer solar cells (PSCs) to increase the light absorption through localized surface plasmon resonance (LSPR) effect. With optimized doping concentrations, nAgp decreases power conversion efficiency (PCE), however, SiAgp increases PCE by 13.2% and nAgPl increases PCE by 19.7%. In detail, the great PCEs discrepancies are mainly caused by the discrepancies of short circuit currents ( J sc ). The experiments results indicate that the naked surface of nAgp causes the exciton-quenching to decrease the J sc of PSCs. Whereas the capsulation of SiO 2 at the surface of nAgp and the embedment of nAgPl in WO 3 layer can prevent the exciton-quenching and help to use LSPR effect of Ag nano-dopants to enhance the J sc of PSCs. [ABSTRACT FROM AUTHOR]

In this article, diblock copolymer (DBC), poly (methyl methacrylate)-block-poly (acrylic acid) was synthesized by reversible addition-fragmentation chain transfer polymerization (RAFT). The DBC-Eu3+solid micelles were prepared through the complex interaction between DBC and Eu3+ions. As cross-linker, Eu3+ions accept the electron donation of the ligand groups (carboxyl) sited on the polar PAA segments of DBC and form the DBC-Eu3+solid micelles. The observations by transmission electron microscopy showed the embedment of Eu3+ions in DBC and the nonpolar segments [poly (methyl methacrylate)] of DBC play a role of compatible agent for DBC-Eu3+solid micelles to disperse in hydrophobic solvent [for example, dimethyl formamide] or polymer matrix. Very importantly, we found the dependence of the morphological structure (i.e. the size of solid micelles) on the molecular weight of DBC. On the other hand, the dependence of photoluminescent property of DBC-Eu3+solid micelles on the molecular weight of DBC and the ratio of polar and nonpolar segments was confirmed through our experiments. The results showed the existence of enhanced photoluminescent property of DBC-Eu3+solid micelles. [ABSTRACT FROM PUBLISHER]

A novel method to prepare fluorescent polymeric aggregates via Eu 3+ -induced self-assembly is described in this research contribution. The amphiphilic polymeric ligand, polystyrene-block-poly(N-vinylpyrrolidone) (PS-b-PNVP) was synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization. Eu 3+ ions that function as coordination crosslinking agents were added to the reactive solution to induce self-assembly within the PNVP block. Eu 3+ ions preferentially coordinate to PNVP segments, yielding coordinatively cross-linked networks with reduced solubility in the solvent. Polystyrene segments retain their solubility in solution due to the amphiphilic character of the block copolymer. Mechanisms for self-assembly and reversible network formation are discussed. Due to the unique optical properties of Eu 3+ ions, in-depth analysis of fluorescent data was performed. These aggregates were drip-coated onto the surface of silicon wafers, with subsequent investigation of polymer morphology near the interface with silicon. This represents the initial step in the development of opto-electronic and photovoltaic applications for these self-assembled fluorescent polymeric aggregates. [ABSTRACT FROM AUTHOR]

For electrochemical carbon dioxide reduction (CO 2 RR), metal–N sites exhibit promising catalytic activity, yet the structure–activity relationship remains largely unclear. Here we synthesize well-defined homogeneous catalysts containing four coordinating pyridine N atoms, regulate the coordination metal centers in immobilized molecular complexes, and investigate their catalytic performances in CO 2 RR. The resulting Co(qpy)/CNTs composite exhibit the highest efficiency. Its Faradaic efficiency for CO reaches >98% over the broad range from −0.5 V to −0.9 V (vs. RHE), with long-term stability over 100 h. Density functional theory calculations reveal that the larger electronic overlap between the catalytic site and intermediate can decrease the free energy change for *COOH formation. The calculation results are experimentally verified by changing the metal centers (Fe(qpy), Ni(qpy) and Cu(qpy)). This work unveils the relationship between metal–ligand coordination and CO 2 RR performance, and offers a strategy for the design and synthesis of high-performance catalysts for practical applications. [Display omitted] • Various metal centers with four coordinating pyridine N are regulated for CO 2 RR. • FE CO of Co(qpy)/CNTs reaches above 98% from −0.5 to −0.9 V over 100 h. • DFT reveal that the larger electronic overlap can decrease free energy for *COOH. [ABSTRACT FROM AUTHOR]

Abstract: Sn4+-doped FeS2 cubes with high yield thin films have been successfully synthesized on FTO glass through a simple hydrothermal process. The Sn4+-doped FeS2 cubes are single crystalline in cubic structure with (200) facet as the main exposed surface. The formation process was investigated. Sn2+ was found to play an important role during the formation process of FeS2 growing on FTO glass. The direct optical band gap value can be estimated to be 1.71eV which is much larger than that of bulk FeS2 due to the Sn4+ doping. The photoelectrochemical properties of the Sn4+-doped FeS2 films were studied as well. There is a significant increase in photocurrent of Sn4+-doped FeS2 electrode compared to that of undoped sample. [Copyright &y& Elsevier]

Abstract: Inorganic/polymer nanocomposite silica-poly(N-isopropylacrylamide) (SiO2-PNIPA) was successfully synthesized through a one-pot approach in supercritical carbon dioxide (scCO2). All raw materials, N-isopropylacrylamide (NIPA), vinyltriethoxysilane (VTEO), tetraethoxysilane (TEOS), initiator 2,2′-azobisisobutyronitrile (AIBN), crosslinker N,N′-methylenebisacrylamide (MBAM) and hydrolysis agent acetic acid (AA) were introduced into one autoclave and the parallel reactions of free radical polymerization and hydrolysis/condensation occurred simultaneously in the reaction mixture with scCO2 as solvent. The obtained novel composite particles were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electronic microscopy (SEM), transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDS). The swelling ratios (SR) and lower critical solution temperatures (LCSTs) of the prepared thermoresponsive microspheres were investigated by swelling tests and ultraviolet–visible (UV) spectrophotometry, respectively. TEM images demonstrated that well-dispersed particles with diameter less than 100nm were formed. The composite microgels exhibited higher LCSTs than poly(N-isopropylacrylamide) (PNIPA) microgels did. The in vitro release simulation of the particles in situ impregnated with ibuprofen indicated that SiO2-PNIPA composites could improve the drug releasing effect of the microgels as controlled drug delivery systems. [Copyright &y& Elsevier]

• A strategy of Pd crystal transformation induced by in-situ doping P is proposed. • Electrocatalytic hydrodechlorination of amorphous Pd–P catalyst is studied. • Dechlorination performance of Pd-P catalyst is affected by coordination structure. • Doping P facilitates desorption of phenol and weakens toxic effect on active sites. • Crystal effect and coordination effect of Pd-based catalyst are discovered. Developing catalysts with high activity and high atom utilization as well as exploring catalytic active sites are the biggest challenges for the electrocatalytic hydrodechlorination technology. Herein, a novel strategy of Pd crystal transformation induced by in-situ doping was proposed, and a series of amorphous Pd–P nanoparticles (NPs) with controllable coordination environment were synthesized successfully. The amorphous Pd–P NPs catalyst exhibits the highest activity for electrocatalytic hydrodechlorination and good cycling stability when the Pd–P coordination number is 3 and the Pd–Pd coordination number is 4. The 4-chlorophenol hydrodechlorination efficiency of Pd–P-60 NPs reaches 100 % within 2 h, and the mass activity is 8.58 min−1 g−1, which is 5.57 times as high as that for crystalline Pd NPs catalyst. Theoretical calculation shows that Pd–P catalyst facilitates the desorption of phenol and weakens the toxic effect on active sites. Density of states indicate that the doping of P results in a downshift of d -band center, facilitating the desorption of phenol. This work discovers the crystal effect and coordination effect of amorphous Pd–P NPs for electrocatalytic hydrodechlorination, which lays an important theoretical foundation for the design and development of high-performance Pd-based catalysts for electrocatalytic hydrodechlorination. [ABSTRACT FROM AUTHOR]