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Nickel, cobalt, and manganese oxides are easily obtainable non-noble metal catalysts for water splitting. However, the relationship between composition and catalysts' performance still needs systematic studies. Herein, guided by theoretical calculations, a low overpotential, easily prepared Mn-doped Co3O4 was deposited on graphite plates for water splitting. The 30% Mn-doped Co3O4 (Co2.1Mn0.9O4) required the lowest overpotential for oxygen evolution reaction (OER), in which the Co2.1Mn0.9O4 reached 20, 30, and 50 mA cm−2 in the overpotentials of 425, 451, and 487 mV, respectively, with 90% IR compensation. Under overall water-splitting conditions, the current density reached 30 mA cm−2 at an overpotential of 0.78 V without IR compensation. Charge density difference analysis illustrates that doped Mn provides electrons for O atoms, and that Mn doping also promotes the electron fluctuation of Co atoms. XPS analysis reveals that Mn-doping increases the chemical valence of the Co atom, and that the doped Mn atom also exhibits higher chemical valence than the Mn of Mn3O4, which is advantageous to boost the form of based-OOH* radical, then decrease the overpotential. Considering the particular simplicity of growing the Co2.1Mn0.9O4 on graphite plates, this work is expected to provide a feasible way to develop the high-performance Co-Mn bimetallic oxide for water splitting. [ABSTRACT FROM AUTHOR]

Benefit distribution of hybrid renewable energy system is related to the sustainability of its operation, and the distribution method of adjusting the share of power generation may affect its low-carbon effect. In order to investigate the method of benefit distribution that does not hinder renewable energy consumption, a two-stage dispatching model for hybrid wind-photovoltaic-thermal power system is established, and the ancillary service market is introduced to coordinate optimization. The first stage model aims at the equilibrium of power generation profits of power producers. Then in the second stage, the equilibrium profits are transformed into constraint, and the day-ahead dispatching model is constructed with the objective of minimizing comprehensive power purchase costs and maximizing renewable energy utilization after considering the balance of economy and social responsibility. The case study results are proved that the ancillary service market combined with profits guarantee constraint can optimize the benefit distribution of power producers without affecting the consumption of renewable energy as much as possible. The proposed strategy is more suitable for the areas where the power supply structure is still dominated by thermal power. Changes in dispatching results under different ancillary service prices are discussed, and management recommendations are put forward in the end. [ABSTRACT FROM AUTHOR]

This paper studies Chinese grape growers' time discounting and its implications for the adoption of technology that can reduce the negative effects of increasing precipitation. Using primary data collected in Xinjiang Province, we undertook a contingent valuation of rain covers that protect fruit from rain and estimated a discounted utility model using these data. Using a hierarchical Bayesian approach, we find that local grape growers discount the future very heavily, with a discount rate of 0.17 per year, which is almost four times higher than the Chinese market interest rate. Farmers also tend to underestimate the benefits of adopting covers, with their purchase decisions appearing to largely depend on their past actual losses rather than future anticipated losses. These findings have broader implications for policies promoting proactive adaptation in response to likely increased rainfall in the region. Targeting farmers who give lower weight to events far off in the future and understanding that many farmers may tend only to make adoption decisions that have strong short‐term benefits could improve the efficacy of climate policies that target agricultural technologies. [ABSTRACT FROM AUTHOR]

The development of environmentally friendly full‐inorganic luminescent materials with tunable emission properties and exceptional thermal stability is of paramount importance for applications in optoelectronic devices, solid‐state lighting, and anti‐counterfeiting technologies. In this study, a novel luminescent crystal based on calcium perovskites Cs2CaCl4·2H2O (CCCH) are explored using a hydrothermal method. Simultaneous co‐doping of CCCH with Sn2+ and Mn2+ yields the s‐p transition‐induced cyan light from Sn2+ and d‐d transition‐induced yellow light from Mn2+. It demonstrates effective energy transfer from self‐trapped exciton (STE) of matrix CCCH and s‐p transition of Sn2+ to Mn2+, synergizing composite white lights with tunable colors. Furthermore, the incorporation of Sn2+ into CCCH introduces a red shift from blue to cyan emission with a remarkable enhancement in luminescent intensity by a factor of 12 times. The crystal orbital Hamiltonian populations (─COHP) calculations revealed the crucial role of Mn2+ in lattice stability, as evidenced by the decomposition temperature exceeding 305 °C for CCCH:Sn2+,Mn2+ whereas 210 °C for undoped CCCH matrix. This research provides a comprehensive investigation of the luminescent properties of CCCH:Sn2+,Mn2+ crystal, holding significant promise for practical technological advancements in lighting and anti‐counterfeiting technologies. [ABSTRACT FROM AUTHOR]

Understanding the bond-cleavage ability of metal clusters is very important in various fields, such as catalysis and surface science. In this work, we performed density functional theory calculations on the first dehydrogenation process (also the key step) of methanol on Pt ( n = 1-3, q = 0, +1, −1) clusters in varied charge states using quantum chemical calculations. It is shown that methanol is adsorbed much more easily to the cationic Pt than to the neutral and anionic Pt . By contrast, the intrinsic bond cleavage barriers of both C-H and O-H on the cationic Pt are significantly higher than on Pt (the only exception is the C-H bond cleavage on Pt). Promisingly, injecting an electron to the neutral Pt to give Pt can greatly reduce the C-H/O-H bond scission barrier while maintaining appreciable adsorption energy. The charging effect can be nicely interpreted by the nature of the frontier orbitals of Pt . [ABSTRACT FROM AUTHOR]

Nano-polycrystalline Sn2S3/Sn3S4/FeS/Fe7S8 sulfides anchored on graphene were synthesized via annealing SnS2 and Fe followed by homogeneously combining them with exfoliated graphite. When applied as an anode for a sodium-ion battery, the reversible capacity reached 863 mA h g−1 at 100 mA g−1. This facial materials synthesis method may be applied in various fields. [ABSTRACT FROM AUTHOR]

Consumption of Pu-erh has been reported to result in numerous health benefits, but the mechanisms underlying purported weight-loss and lowering of lipid are poorly understood. Here, we used the nematode Caenorhaditis elegans to explore the water extract of Pu-erh tea (PTE) functions to reduce fat storage. We found that PTE down-regulates the expression of the master fat regulator SBP-1, a homologue of sterol regulatory element binding protein (SREBP) and its target stearoyl-CoA desaturase (SCD), a key enzyme in fat biosynthesis, leading to an increased ratio of stearic acid (C18:0) to oleic acid (C18:1n-9), and subsequently decreased fat storage. We also found that both the pharyngeal pumping rate and food uptake of C. elegans decreased with exposure to PTE. Collectively, these results provide an experimental basis for explaining the ability of Pu-erh tea in promoting inhibition of food uptake and the biosynthesis of fat via SBP-1 and SCD, thereby reducing fat storage. [ABSTRACT FROM AUTHOR]

Interactions of anions with simple aromatic compounds have received growing attention due to their relevancy in various fields. Yet, the anion-π interactions are generally very weak, for example, there is no favorable anion-π interaction for the halide anion F− on the simplest benzene surface unless the H-atoms are substituted by the highly negatively charged F. In this article, we report a type of particularly strong anion-π interactions by investigating the adsorptions of three halide anions, that is, F−, Cl−, and Br−, on the hydrogenated-graphene flake using the density functional theory. The anion-π interactions on the graphene flake are shown to be unexpectedly strong compared to those on simple aromatic compounds, for example, the F−-adsorption energy is as large as 17.5 kcal/mol on a graphene flake (C84H24) and 23.5 kcal/mol in the periodic boundary condition model calculations on a graphene flake C113 (the supercell containing a F− ion and 113 carbon atoms). The unexpectedly large adsorption energies of the halide anions on the graphene flake are ascribed to the effective donor-acceptor interactions between the halide anions and the graphene flake. These findings on the presence of very strong anion-π interactions between halide ions and the graphene flake, which are disclosed for the first time, are hoped to strengthen scientific understanding of the chemical and physical characteristics of the graphene in an electrolyte solution. These favorable interactions of anions with electron-deficient graphene flakes may be applicable to the design of a new family of neutral anion receptors and detectors. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

The effect of both solvent polarity and hydrogen bonding (HB) on the electronic transition energy of Coumarin 102 (C102) has been examined using the time-dependent density functional theory (TDDFT). Solvent effect on both geometry and electronic transition energy is evaluated using the polarizable continuum model (PCM). A linear relation of the absorption maximum of C102 with the solvent polarity function Δ f is found using the TDDFT-PCM method for all solvents except dimethyl sulfoxide. The solvent polarity and the type B HB between the carbonyl oxygen and solvent hydrogen atom make the absorption wavelength redshift, whereas the type A HB between the amino nitrogen atom and solvent hydrogen atom has an opposite effect on the absorption wavelength. The calculated absorption wavelengths of C102 with two type B HB between the carbonyl oxygen and solvent hydrogen atom are in excellent agreement with experimental measurements. The solvatochromism of C102 is analyzed in terms of the Kamlet-Taft equation and the parameters s and a are discussed. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011. [ABSTRACT FROM AUTHOR]

Abstract: Range image analysis is one of the most important subjects in the fields of computer vision and pattern recognition, and range image segmentation is the key of the analysis. This paper presents a novel range image segmentation algorithm based on RHT (randomized Hough transform). The algorithm finds planar regions by utilizing RHT and has the advantage of insensitivity to noise. The proposed algorithm has been tested on a popular range image database (ABW image database) with comparisons to four other typical range image segmentation algorithms. The experiment results show that the proposed algorithm has a strong anti-noise ability and is well-performing in range image segmentation. [Copyright &y& Elsevier]

The existing literature demonstrates that the multi-energy combined power-dispatching system is crucial for resolving the mismatch between the installed capacity and the power generation through renewable energy. However, our knowledge of the impact mechanism of climate policies on this system is still limited. To address this gap, cost-accounting models that consider price fluctuation based on carbon emissions trading and renewable portfolio standards in China are proposed and applied to the integrated wind–photovoltaic–thermal power-dispatching system in Xinjiang. The scenarios analysis showed that in terms of reducing emissions, carbon emissions trading is more effective in cases with a high installed proportion of renewable power, whereas renewable portfolio standards are the opposite, as they are better in two cases in terms of energy saving. The sensitivity analysis indicates that the effect of renewable portfolio standards on the penetration rate of renewable power is constant. There is some potential for the design optimization of these two policies in China, and the characteristics of the power structure should be considered. These results can help the dispatching department in evaluating the impact of carbon emissions trading and renewable portfolio standards to optimize the dispatching strategy and provide directions for policy makers to improve the design. • Explore the interaction of carbon emissions trading and renewable portfolio standards. • Build costs accounting models for climate policies based on fluctuating price. • Analyze the dual effect of the policies in different hybrid power dispatching systems. • Propose policy recommendations to promote the application of policies in China. [ABSTRACT FROM AUTHOR]

• Establishing a dispatch model for integrated wind-photovoltaic-thermal power system. • Dynamic carbon emissions trading system applications in power market is considered. • Comprehensive benefits of five dispatch modes are compared. • Optimal mode was investigated using case study transmission project (China). To transmit renewable energy on-grid over a large-scale power transmission system, an optimal dispatch model for a multi-energy power generation system is essential. This paper proposed a multi-energy hybrid power dispatch model for an integrated wind-photovoltaic-thermal power system. We consider five different dispatch modes and a dynamic carbon emissions trading system. Design of the modes was based on dispatch objectives. Power dispatch was based on interactive planning of power units and carbon emissions trading. To compare the modes, a comprehensive benefit evaluation index for dispatching is established. The proposed model was applied to supporting power supply system of the Tianzhong ultra-high voltage direct-current transmission project in Xinjiang, China. The results confirmed that high-efficiency mode is an optimal dispatch mode for the power transmission system, and has the most significant benefits. The impact on the optimal mode of the renewable energy penetration rate and carbon emissions trading system, as the two main factors, were further investigated. It was found that high-efficiency mode could maximize existing renewable energy generation and reduce coal consumption and carbon emission used for power generation and has a positive effect on carbon reduction. However, initial quotas need to be controlled more strictly than prices. [ABSTRACT FROM AUTHOR]

[Display omitted] • Atomic layer deposition (ALD) used to fabricate metal–organic framework (MOF) materials is reviewed. • Seven combined methods using ALD technology and MOF synthesis are discussed. • Applications of MOF materials related to ALD technology are summarized. • New directions and perspectives for ALD-related MOF materials are provided. Atomic layer deposition (ALD) technology is an effective nanofabrication method used for various nanomaterials and thin films at the atomic level. Metal-organic framework (MOF) materials have a high porosity and specific surface area, and have been widely used in the fields of adsorption, separation, catalysis, sensors and devices. When ALD meets MOFs, some new combination methods can appear. In this review, the advances in MOFs synthesis related to ALD are summarized. These new synthetic methods of MOFs can be divided into seven categories: MOF gas-phase growth via ALD/MLD, MOF solvothermal growth on ALD metal oxide, MOF solvothermal growth and assembled on ALD metal oxide, MOF liquid-phase epitaxy growth on ALD metal oxide, MOF conversion from ALD metal oxide, MOF conversion via hydroxyl double salt from ALD metal oxide and MOF modification via ALD. Meanwhile, the upscaling applications of these ALD-related MOFs, such as in adsorption, separation, catalysis and energy, have further been reviewed. The perspectives of ALD based MOFs have also been provided. Such efforts are expected to provide guidance for developing new synthetic methods of MOFs related to ALD technology and thereby lead to new applications of ALD-related MOFs. [ABSTRACT FROM AUTHOR]

Porous metal foams (e.g., Ni/Cu/Ti) are applied as catalyst supports extensively for water splitting due to their large specific area and excellent conductivity, however, intrinsic bubble congestion is unavoidable because of the irregular three‐dimensional (3D) networks, resulting in high polarization and degraded electrocatalytic performances. To boost the H2O decomposition kinetics, the immediate bubble removal and water supply sequential in the gas–liquid–solid interface is essential. Inspired by the high efficiency of water/nutrient transport in the capillaries plants, this work designs a graphene‐based capillary array with side holes as catalyst support to manage the bubble release and water supply via a Z‐axis controllable digital light processing (DLP) 3D printing technology. Like planting rice, a low‐cost, high‐active CoNi carbonate hydroxide (CoNiCH) is planted on support. A homemade cell can reach 10 mA cm−2 in 1.51 V, and be kept at 30 mA cm−2 for 60 h without noticeable degradation, surpassing most of the known cells. This research provides a promising avenue to design and prepare advanced catalysts in various fields, including energy applications, pollutant treatment, and chemical synthesis. [ABSTRACT FROM AUTHOR]

The coordination and electron configuration of radialene complexes CpM(C 2n H 2n ) (n = 3, 4) are investigated. For M = Sc, Ti, Fe, Co, Ni, the ground states of CpM(C 2n H 2n ) are low-spin states (singlet or doublet), while for M = V, Cr, Mn, the ground states are high-spin states (triplet or quartet). For M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, [3]radialene in the ground states of CpM(C 6 H 6 ) are ŋ 6 -, ŋ 6 -, ŋ 6 -, ŋ 4 -, ŋ 4 -, ŋ 4 -, ŋ 4 -, and ŋ 2 -coordinated; and [4]radialene in the ground states of CpM(C 8 H 8 ) are ŋ 8 -, ŋ 8 -, ŋ 6 -, ŋ 4 -, ŋ 4 -, ŋ 4 -, ŋ 4 -, and ŋ 2 -coordinated, respectively. Between metal atom and radialene in CpM(C 2n H 2n ), the metal-alkene interactions, which are caused by the exocyclic C C π-bonds that donate the lone pair electrons to the empty d-orbitals of metal atom, are dominant and fundamental. Besides, the special π-backbonding metal-aromatic interactions, which is overlapped by the lone pair on metal atom and the empty 2π-aromatic orbital on the cyclic C 3 or C 4 ring of [n]radialenes, may also exist in some ground states of CpM(C 2n H 2n ) complexes. [ABSTRACT FROM AUTHOR]

As an important inorganic material, zirconium dioxide (ZrO2) has a wide range of applications in the fields of microelectronics, coating, catalysis and energy. Due to its high dielectric constant and thermodynamic stability, ZrO2 can be used as dielectric material to replace traditional silicon dioxide. Currently, ZrO2 dielectric films can be prepared by atomic layer deposition (ALD) using water and zirconium precursors, namely H2O-based ALD. Through density functional theory (DFT) calculations and first-principles molecular dynamics (FPMD) simulations, the adsorption and dissociation of water molecule on the ZrO2 surface and the water–solid interface reaction were investigated. The results showed that the ZrO2 (111) surface has four Lewis acid active sites with different coordination environments for the adsorption and dissociation of water. The Zr atom on the surface can interacted with the O atom of the water molecule via the p orbital of the O atom and the d orbital of the Zr atom. The water molecules could be dissociated via the water–solid interface reaction of the first or second layer of water molecules with the ZrO2 (111) surface. These insights into the adsorption and dissociation of water and the water–solid interface reaction on the ZrO2 surface could also provide a reference for the water–solid interface behavior of metal oxides, such as H2O-based ALD. [ABSTRACT FROM AUTHOR]

[Display omitted] • Reactions of bis(cyclopentadienyl) ruthenium (ruthenocene, RuCp 2) and cyclopentadienyl pyrrolyl ruthenium (RuCpPy) on the hydroxylated surface were explored by density functional theory calculations. • Ru precursors, such as bis(pyrrolyl) ruthenium (RuPy 2), were designed for H 2 O-based atomic layer deposition of RuO 2 · x H 2 O. • New cascade mechanism of H 2 O-based atomic layer deposition of RuO 2 · x H 2 O was proposed. As the unique nanofabrication technique, atomic layer deposition (ALD) can be used to deposit high-quality, uniform, and conformal nanoparticle coatings. Ru and its oxides (RuO x) are important materials in the fields of microelectronics and catalysis. In this work, the reaction of Ru precursors with different ligands on the hydroxylated surfaces were explored. The elimination of the pyrrolyl (Py) ligand is easier than that of the cyclopentadienyl (Py) ligand on the hydroxylated surface. The reaction involved in RuO 2 · x H 2 O ALD using RuPy 2 and H 2 O as precursors was further investigated. During the RuPy 2 reaction, the pyrrolyl ligand is eliminated by the substitution reaction with a surface hydroxyl group. However, the desorption of the pyrrole molecule is difficult due to the strong adsorption between the pyrrole molecule and Ru surface. During the H 2 O reaction, the H 2 O molecules further help the elimination of pyrrolyl ligands from the surface and the dissociative desorption of pyrrole molecules This unique reaction mechanism involved in the ALD of RuO 2 with the assistance of H 2 O can be termed new cascade mechanism. These findings provide theoretical guidance for precursor design and ALD growth of metal oxides. [ABSTRACT FROM AUTHOR]

• A novel binary metal sulfide Ni 3 Bi 2 S 2 is predicted to be synthesized from Bi 2 S 3 and Ni powder using DFT calculation. • Ni 3 Bi 2 S 2 proved a high-capacity, high-reversible, and easy-synthesized anode for sodium-ion batteries first. • Heterojunction-like Ni 3 Bi 2 S 2 /NiS-G composites surpassing most of the recently-reported same-type of sodium-ion batteries. In the context of scalable electrode production via ball-milling, achieving high cycling stability and electrochemical performance in bifunctional anodes for sodium ion batteries (SIBs) is crucial yet remains a significant challenge. To address these objectives, we have developed a unique hybrid anode nanocomposite characterized by its local multiphase nature. This composite involves the incorporation of novel ternary-Ni-Bi-S/binary-Ni-S nanomaterials onto exfoliated graphite nanosheets (Ni 3 Bi 2 S 2 /NiS-G) through a facile ball-milling process. Our combined experimental and theoretical investigations suggest that the interactions between graphite nanosheets and the layered structure of Ni 3 Bi 2 S 2 /NiS, along with the discharge products of Na 2 S, play pivotal roles in enhancing the Na+ diffusion rate and stability of the hierarchical configuration anode. Upon testing, the novel Ni 3 Bi 2 S 2 /NiS-G shows overwhelmingly higher electrochemical performance compared to the Ni 3 Bi 2 S 2 /NiS counterpart, the Ni 3 Bi 2 S 2 /NiS-G delivered a reversible capacity of 489.9 mAh/g at 0.2 A/g after 400 cycles, and displayed a high capacity of 387.3 and 339.6 mAh/g after 500 cycles at 1 A/g and 2 A/g, respectively, yielding a high capacity retention ratio of 84.8 % and 82.8 % of the 1st cycle. This work provided a novel approach for developing new bifunctional anode electrodes with high capacity and rate performance as well as superior cycling stability. [ABSTRACT FROM AUTHOR]

Substituting renewable energy for coal power under the carbon neutrality goal is an inevitable path for power system transformation, while the high share of renewable energy leads to a rapid rise in system flexibility demand. Currently, coal-fired power is still one of the most economical and reliable large-scale flexible resources in China. Therefore, the issue of how to mitigate the conflict between cleanliness and flexibility for coal-fired power is urgent to be solved. Accordingly, this paper established an optimization framework for the retirement and technology adoption of coal-fired power units with high spatial-temporal resolution, and the regional carbon emission budget is estimated from a top-down perspective. Secondly, a dynamic carbon quota allocation method considering technological innovation and adoption is proposed. The carbon trading cost of the units is evaluated from a bottom-up perspective, to realize the interaction between the obligatory policy constraints of the top-level target and the flexible incentives of the market mechanism. Finally, the empirical analysis was conducted in the Beijing-Tianjin-Hebei region of China. The optimal solution achieved by proposed method results in a substantial 27% reduction in total costs while keeping the increase in carbon emissions below 3%. By analyzing the dynamic evolution path of coal and the scale of diffusion of multi-type technologies, the differences in the roles coal power assuming at various stages of decarbonization are discussed. The robustness of the model and the validity of the proposed method were verified by comparing the dynamic/static carbon quota allocation. Overall, this study provides an effective optimization model for investigating the low-carbon technology adoption timing for coal power in Beijing-Tianjin-Hebei region, and offers valuable insights for other coal-dominated emerging economies seeking for power system transformation roadmap in the forthcoming net-zero carbon age. • A decision-making optimization model of CCPs low-carbon technology is proposed. • A dynamic CET system with upper-lower layer interaction is introduced. • The proposed dynamic CET system results in 27% reduction in total costs. • The high-resolution data of coal power in Beijing-Tianjin-Hebei region are used. • The strategy to solve the conflict between cleanliness and flexibility is given. [ABSTRACT FROM AUTHOR]

Abstract: Realizing the Semantic Web involves creating ontologies, a tedious and costly challenge. Reuse can reduce the cost of ontology engineering. Semantic Web ontologies can provide useful input for ontology reuse. However, the automated reuse of such ontologies remains underexplored. This paper presents a generic architecture for automated ontology reuse. With our implementation of this architecture, we show the practicality of automating ontology generation through ontology reuse. We experimented with a large generic ontology as a basis for automatically generating domain ontologies that fit the scope of sample natural language web pages. The results were encouraging, resulting in five lessons pertinent to future automated ontology reuse study. [Copyright &y& Elsevier]

Combined photoelectron spectroscopic experiments and computational studies have been performed on Al3Hn− (n=1–9) clusters. Three modes of hydrogen bonding to the Al3 moiety have been observed: terminal, bridging, and capping. Among various hydrides, Al3H5− and Al3H8− clusters have highest HOMO‐LUMO gap and largest electron affinity, respectively. Our studies indicate that as the number of hydrogen atoms increase the presence of AlH2 groups, representing the tetrahedral coordination of the Al atom, which in turn led to the stoichiometric ring structure. [ABSTRACT FROM AUTHOR]

At present, vigorously developing wind power, photovoltaic and other renewable energy has become one of the effective ways to deal with carbon dioxide emissions and energy supply and demand gap. Bringing renewable energy into the optimal configuration of power supply structure and reducing carbon emissions at the root will help promote the construction of clean, low-carbon, safe and efficient modern energy system. Therefore, starting from the theory of low-carbon economy, based on the traditional power planning model, this paper considers various uncertainties, introduces social welfare theory, and proposes the optimization scheme of thermal-solar-wind power system. The model is then applied to Southern Xinjiang supporting power project to study the investment behavior of low-carbon power, and the optimal low-carbon power decision-making behavior considering social benefits based on welfare is obtained. The results show that the proposed optimal configuration scheme of hybrid power can achieve the equilibrium between economic and social benefits, improve energy utilization efficiency and provide decision-making reference for policy makers. • A multi-objective power planning optimization model considering social benefits and economic cost was proposed. • Multi-uncertainty and interactions among multiple random variables were examined. • Solutions of various scenarios and different credibility levels were analyzed. • The optimization model can achieve better economic benefits while improving energy efficiency. [ABSTRACT FROM AUTHOR]

The LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode is susceptible to degradation due to the presence of trace amounts of HF generated from H 2 O interacting with the electrolyte salt LiPF 6. In this work, Al 2 O 3 -decorated carbon nanotubes was introduced as a conductive additive to safeguard the LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode, resulting in a significant enhancement of its reversible capacity and cycling stability. The electrode incorporated of Al 2 O 3 /CNTs delivered an initial discharge capacity of 184.1 mAh g−1 at 200 mA g−1 under 1.0 C, and retained 65.6 % of its capacity at 100th cycle, outperforming traditional electrodes. The synthesis of Al 2 O 3 /CNTs involves only two straightforward steps: precipitation and heat treatment. Additionally, the amount of this additive occupies a mere 2.0 wt% of the overall electrode material, making it suitable for large-scale applications. • Al 2 O 3 /CNTs was ultilized to elimiate the side reactions of the LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode. • The preparation processes of Al 2 O 3 /CNTs is very simple. • The material process is suitable for industrial applications. [ABSTRACT FROM AUTHOR]

Thionyl diisocyanate which is unstable at ambient temperature is generated from a heterogeneous reaction of gaseous thionyl dichloride with silver cyanate and studied for the first time in the gas phase at 298 K. N-isocyanatoformyl sulfinylimide is also observed with photoelectron spectroscopy in the gas phase for the first time. The conversion of thionyl diisocyanate to N-isocyanatoformyl sulfinylimide via 1,3 shift at different temperatures is studied by using photoelectron spectroscopy and mass spectroscopy with the help of theoretical computations. On the basis of combined observations and quantum chemical calculations, possible 1,3-isocyanato shifts and dissociation processes for thionyl isocyanate and its cation have been discussed in detail. [ABSTRACT FROM AUTHOR]

[Display omitted] • Multifunctional Co atoms are doped on the twin Mn 0.3 Cd 0.7 S homojunction surface. • Co atoms regulate S electron property and build a fast H-migration channel at S sites. • H migration endows sufficient H to sustain HER and reduces the H 2 evolution barrier. • Co atoms on the cubic phase act as OER active sites to enhance oxidation activity. • The Z-scheme interfacial charge-transfer mechanism is achieved. Low kinetics of water dissociation, unfavorable hydrogen adsorption, and high water-oxidation barriers restrict the photocatalytic overall water splitting (OWS) efficiency over sulfides. Herein, multifunctional Co atoms are doped on the twin Mn 0.3 Cd 0.7 S homojunction surface for efficient photocatalytic hydrogen (H 2) and oxygen (O 2) evolution. An ultrafast hydrogen atom (H*) migration channel bridging the water dissociation/H 2 evolution step is established between cubic-S and hexagonal-S sites by introducing Co atoms, facilitating the HER kinetics. Specifically, Co atoms regulate the electron properties of neighboring S atoms and weaken their charge accumulation, which promotes cubic-S sites to capture sufficient H* from the water dissociation zone and accelerates hexagonal-S sites to release H 2 through the H* migration channel. Meanwhile, unsaturated Co atoms on the cubic phase as oxygen evolution reaction (OER) sites promote water deprotonation and optimize the kinetics of the rate-determining step to form OOH* intermediate, enhancing water oxidation activity. Co atoms strengthen the internal electric field of the homojunction and local polarized electric field by increasing the work function difference between the two phases and introducing the high spin polarization, inhibiting the bulk and surface recombination of photogenerated carriers. The Co 0.01 Mn 0.29 Cd 0.7 S exhibits visible-light-driven H 2 and O 2 evolution rates of 443.12 and 219.67 μmol g−1 h−1, about 50 times that of the Mn 0.3 Cd 0.7 S. This work provides some guidance for the design of homojunction photocatalysts with efficient OWS performance. [ABSTRACT FROM AUTHOR]

The objective of the traditional dispatching optimization model is to find the most economical scheduling mode, while ignoring the efficient use of renewable energy. To properly arrange thermal power generation and renewable energy power generation, this paper constructs an optimization model of the combined wind–photovoltaic (PV)–thermal dispatching system under a carbon emissions trading (CET) mechanism. The contribution of this paper is twofold. First, a dispatching optimization model is proposed, which not only considers the total cost but also takes into account the impact of the renewable energy spillage rate on the dispatching system. As a factor affecting renewable energy consumption, a carbon emissions trading mechanism has also been introduced into the dispatching system. The second contribution is to develop a model for predicting the output of renewable energy generation. Then, the optimization model is applied to the auxiliary power dispatching system of the Tianzhong ±800 kV UHV DC transmission channel in Xinjiang. The results indicate that under a carbon emissions trading mechanism, thermal power generation will be limited by the carbon emissions cost, thereby reducing the total cost of the system. Optimizing the spillage rate increases the share of renewable energy in the dispatching system, resulting in a 3.5% reduction in the actual spillage rate. The proposed model alleviates the serious problem of electricity being abandoned in the existing scheduling mode and helps to realize economical low-carbon dispatching of the power system. [ABSTRACT FROM AUTHOR]

Abstract Despite their high theoretical capacity, the practical commercialization of lithium-sulfur batteries have continued to face obstacles of low cycle stability and low efficiency, which stem from the dissolution and diffusion of lithium polysulfides intermediates in the electrolyte. Here, by means of comprehensive density functional theory computations, we exploited the potentials of the experimentally available metal-nitrogen/graphene as the anchoring material for high-performance Li-S batteries. Our results revealed that Cr-, Mn-, Fe-, Co-, and Cu-nitrogen/graphenes exhibit optimal interaction with soluble lithium polysulfides due to the synergistic effects between the metal and N atoms, which not only effectively traps the soluble lithium polysulfides to suppress the shuttle effects, but also well keeps their cyclic structures intact. Especially, the electronic properties of metal-nitrogen/graphenes are well preserved, and the computed voltages of discharge processes are larger than those of the well-established nitrogen-doped graphenes. Thus, the metal-nitrogen/graphene could present a kind of quite promising anchoring material for lithium sulfur battery cathodes to suppress the lithium polysulfides shuttle effect. Graphical abstract Unlabelled Image Highlights • Metal-N 4 /graphene restrains the shuttle effect via remarkable (but not strong) binding strength with Li 2 S n species. • The intactness of Li 2 S n species is well preserved after adsorption on metal-N 4 /graphene. • The conductance of metal-N 4 /graphene is nearly unchanged after adsorption of Li 2 S n species. • The computed voltages of discharge processes are larger than those of well-established N-doped graphenes. [ABSTRACT FROM AUTHOR]

Zeolites with molecular dimension pores are widely used in petrochemical and fine-chemical industries. While traditional solvothermal syntheses suffer from environmental, safety, and efficiency issues, the newly developed solvent-free synthesis is limited by zeolite crystal aggregation. Herein, we report well-dispersed and faceted silicalite ZSM-5 zeolite crystals obtained using a solvent-free synthesis facilitated by graphene oxide (GO). The selective interactions between the GO sheets and different facets, which are confirmed by molecular dynamics simulations, result in oriented growth of the ZSM-5 crystals along the c-axis. More importantly, the incorporation of GO sheets into the ZSM-5 crystals leads to the formation of mesopores. Consequently, the faceted ZSM-5 crystals exhibit hierarchical pore structures. This synthetic method is superior to conventional approaches because of the features of the ZSM-5 zeolite. [ABSTRACT FROM AUTHOR]

Zeolites with molecular dimension pores are widely used in petrochemical and fine-chemical industries. While traditional solvothermal syntheses suffer from environmental, safety, and efficiency issues, the newly developed solvent-free synthesis is limited by zeolite crystal aggregation. Herein, we report well-dispersed and faceted silicalite ZSM-5 zeolite crystals obtained using a solvent-free synthesis facilitated by graphene oxide (GO). The selective interactions between the GO sheets and different facets, which are confirmed by molecular dynamics simulations, result in oriented growth of the ZSM-5 crystals along the c-axis. More importantly, the incorporation of GO sheets into the ZSM-5 crystals leads to the formation of mesopores. Consequently, the faceted ZSM-5 crystals exhibit hierarchical pore structures. This synthetic method is superior to conventional approaches because of the features of the ZSM-5 zeolite. [ABSTRACT FROM AUTHOR]

The electrocatalytic activity of metallic nanostructures is commonly tuned by changing their structure, composition, size and morphology to decrease the activation energy of a rate-determining elementary step. Here, we report that the electrocatalytic activity of the excited plasmonic model Pd nanostructured electrocatalyst for oxygen reduction reaction (ORR) can be enhanced significantly by increasing the kinetic pre-exponential factor. The localized surface plasmon resonance (SPR) effect promotes a two-orders of magnitude increase in the apparent pre-exponential factor in the Arrhenius equation. Combined experimental and theoretical analyses of the kinetic H/D isotope effect indicate that the observed increase in the apparent pre-exponential factor is attributable to an increased quantum–mechanical proton tunneling arising from the local electric field enhancement upon SPR excitation. Intriguingly, the ORR activity enhancement can be observed under simulated solar light illumination, implying potential for fuel cell applications. The methodology developed in this study is applicable to other proton-coupled electron-transfer reactions, thus opening a promising route to manipulating electrocatalytic reactivity by tuning the kinetic pre-exponential factor and suggesting potential for fuel cell applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Aluminum precursors bearing alkyl, hydrogen, halide, alkoxy and amino ligands were designed and investigated for Al 2 S 3 atomic layer deposition (ALD). • Amino ligands of aluminum precursors have the self-catalytic role and accelerate the reaction of Al 2 S 3 ALD. • Unlike the concerted elimination of the first amino ligand of aluminum precursors, the elimination of the second amino ligands on the surface is a stepwise process. As a unique nanotechnology, atomic layer deposition (ALD) has been extensively used for the preparation of various nanomaterials. An effective precursor is a prerequisite to ALD success. Herein, we designed and introduced alkyl, hydrogen, halide, alkoxy and amino ligands to aluminum precursors and investigated reaction mechanisms of Al 2 S 3 ALD through density functional calculations. The results show that aluminum precursors with alkyl, hydrogen and halide ligands are kinetically disadvantageous and with alkoxy groups are thermodynamically unfavorable and Al precursors bearing amino groups are thermodynamically and kinetically favorable for Al 2 S 3 ALD. The activity of trimethylaluminum (TMA) on the sulfydrylated surface is lower than that on the hydroxylated surface. The reaction barriers of the aluminum precursors bearing amino ligands on the sulfydrylated surface are obviously lower than that of TMA. Similarly, the barrier of the H 2 S reaction on the aminated surface is much lower than that on the methylated surface. All of the amino groups have a self-catalytic role and accelerate the reaction of Al 2 S 3 ALD. These insights into aluminum precursors bearing amino ligands for Al 2 S 3 ALD can provide theoretical guidance for the discovery of new precursors and the ALD preparation of other aluminum and sulfur compounds. [ABSTRACT FROM AUTHOR]

A series of liquid hydrocarbons (alkylbenzenes, alkanes, and alkenes) were obtained by a synergetic deoxy reforming (SDR) process of cellulose and linoleic acid methyl ester (LAME) at 350 °C and 4–6 MPa in a closed system without external source of hydrogen. The liquid product was obtained with a yield of 15 wt% at a LAME/cellulose ratio of 0.2. In contrast, the direct deoxy reforming of cellulose produces oil that contains plenty of phenols and oxygen-containing compounds. Due to the insufficiency of water employed (30 wt%), a radical reaction pathway was proposed. Quantum chemical calculations indicate that the radicals from LAME interfere with the reactions of the intermediate products from cellulose, being responsible for the removal of phenols and the formation of hydrocarbons. The SDR process offers an embryonic insight in an alternative technique for preparation of hydrocarbon fuels. [ABSTRACT FROM AUTHOR]

NiFe-based nanostructures have been attracting attentions as a promising non-noble metal electrocatalysts for oxygen evolution reaction in alkaline. In this paper, a bionic sunflower-like NiFe-polydopamine film was prepared via self-polymerization of dopamine-Ni2+/Fe3+ followed by partial pyrolysis process. In the films, NiO quantum dots are embedded in Fe-coupled polydopamine due to the space-confined effect of PDA. The self-activation process effect led to in-situ reconstruction of the generation of NiOOH and the migration of Fe sites to NiOOH surface. Abundant Fe sites on the NiOOH surface facilitated formation of stable O* intermediate. Moreover, the coordination-confined effect of PDA for Fe ions in the PDA network gave the PDANF catalyst excellent durability. The NiFe-polydopamine film exhibited excellent intrinsic OER activity with a low overpotential of 254.1 mV for 10 mA cm−2 and an unprecedentedly low Tafel slope of 23.3 mV dec−1. [Display omitted] • The bionic sunflower-like structure of metal-organic OER catalyst have been prepared. • The space-limiting effect of polydopamine leaded to the ultra-small size of NiO. • In situ reconstitution of the catalyst was induced by electrochemical activation. • Enrichment of Fe on the surface of NiOOH QDs provides abundant high-activity sites. • The catalyst exhibited high intrinsic activity and durability for OER reaction. [ABSTRACT FROM AUTHOR]

Abstract: The detection of lead ion is very important both in environment and in biological systems because of its toxicity. A fluoroionophore sensor, N-[4(1-pyrene)-butyroyl]-l-tryptophan (PLT), distinguishing Pb2+ from other 12 metal ions and exhibiting a very high sensitivity (0.15μM) in aqueous solution, has been reported. The present study describes the spectroscopic clarification of the intrinsic differences of the binding model between PLT with Pb2+ and with other ions. The fluorescent property of solid metal carboxylates reflects a character of the metal complex in solution, which results in a facility to solve problems by using solid sample of complex and vibrational spectroscopy. Both FT-infrared and Raman spectroscopy are employed to clarify the binding model between lead ion and its high sensitive and selective fluoroionophore sensor PLT, and essentially to explain why the metal ions other than Pb2+ cannot response to PLT. The IR spectral data clearly show that a bridging bidentate coordination occurs when PLT is coordinated with Cu2+ and Zn2+; while a chelating bidentate coordination between the carboxyl anion and Pb2+ exists in PLT–Pb, which is a new information beyond the NMR results in previous report. Meanwhile, the present study also indicates a characteristic interaction of lead ion and indole ring as well as the hydrogen bonding between amide groups. Furthermore, the quantum chemical calculations at the DFT level confirm the spectral and structural information of PLT–Pb2+ proposed by experiments. Thus, the type of coordination, the interaction of the indole ring with the metal ion, and the hydrogen bonding between amide groups in PLT–Pb are likely responsible for the high selectivity of PLT to the lead(II) ion. [Copyright &y& Elsevier]

Microaeration (dosing small quantities of air or oxygen) is an effective approach to facilitate anaerobic digestion (AD) process and has gained increased attention in recent years. The underlying mechanisms of the facilitation effect of microaeration on AD process were reviewed in terms of accelerating hydrolysis, scavenging hydrogen sulfide, and affecting microbial diversity. Process parameters and control strategies were summarized to reveal considerable factors in implementing microaeration-based AD process. In addition, current applications, including lab-, pilot- and full-scale level cases, were summarized to provide guidance for further improvement in large-scale applications. The challenges and future perspectives were also highlighted to promote the development of AD process associated with microaeration. Unlabelled Image • Microaeration in AD system facilitates processing efficiency and system stability. • The presence of oxygen leads to a high yield of facultative acidogens and excreted enzymes. • Microaeration rate is the foremost parameter connected to the AD performance. • The combination of aeration and AD has been applied in full-scale implementation successfully. [ABSTRACT FROM AUTHOR]