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Journal of Energy Chemistry 2025年第2期101卷 345-384页

作者： Rasoul Salami Yimin Zeng Xue Han Sohrab Rohani Ying Zheng department of Chemical and Biochemical engineering Western University Canmet materials Natural Resources Canada

The pursuit of alternative fuel generation technologies has gained momentum due to the diminishing reserves of fossil fuels and global warming from increased *** the proposed methods,the hydrogenation of CO2to produce marketable carbon-based products like methanol and ethanol is a practical approach that offers great potential to reduce *** significant volumes of methanol are currently produced from CO2,developing highly efficient and stable catalysts is crucial for further enhancing conversion and selectivity,thereby reducing process *** in-depth examination of the differences and similarities in the reaction pathways for methanol and ethanol production highlights the key factors that drive C-C *** these factors guides us toward developing more effective catalysts for ethanol *** this paper,we explore how different catalysts,through the production of various intermediates,can initiate the synthesis of methanol or *** catalytic mechanisms proposed by spectroscopic techniques and theoretical calculations,including operando X-ray methods,FTIR analysis,and DFT calculations,are summarized and *** following discussion explores the structural properties and composition of catalysts that influence C-C coupling and optimize the conversion rate of CO2into ***,the review examines recent catalysts employed for selective methanol and ethanol production,focusing on single-atom catalysts.

关键词： CO 2 hydrogenation Methanol Ethanol Catalytic mechanism Operando techniques Single atom catalyst Tandem catalyst

A molecular dynamics simulation route towards Eu-doped multi-component transparent spectral conversion glass-ceramics

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Journal of Rare Earths 2025年第1期43卷 146-152,I0006页

作者： Xiuxia Xu Chenhao Wang Di Wang Wenyan Zheng Zhiyu Liu Jincheng Du Xusheng Qiao Xianping Fan Zhiyu Wang Guodong Qian State Key Laboratory of Silicon materials School of Materials Science and EngineeringZhejiang UniversityHangzhou310027China State Key Laboratory of Silicon materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou310027China department of materials Science and engineering University of North TexasDentonTX76203-5017USA

Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar ***,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation ***_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation *** MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide *** introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and *** local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this ***-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.

关键词： Molecular dynamics simulation Fluorosilicateglass Spectral conversion Organic solarcell Rareearths

Sulfur doping and oxygen vacancy in In2O3 nanotube co-regulate intermediates of CO2 electroreduction for efficient HCOOH production and rechargeable Zn-CO2 battery

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Journal of Energy Chemistry 2025年第2期101卷 474-484页

作者： Yu Li Zhengrong Xu Quanxin Guo Qin Li Rui Liu Key Laboratory of Advanced Civil engineering materials of Ministry of Education School of Materials Science and Engineering Tongji University

By manipulating the distribution of surface electrons,defect engineering enables effective control over the adsorption energy between adsorbates and active sites in the CO2reduction reaction（CO2RR）.Herein,we report a hollow indium oxide nanotube containing both oxygen vacancy and sulfur doping（V_o-Sx-In2O3） for improved CO2-to-HCOOH electroreduction and *** componential synergy significantly reduces the*OCHO formation barrier to expedite protonation process and creates a favorable electronic micro-environment for*HCOOH *** a result,the CO2RR performance of Vo-Sx-In2O3outperforms Pure-In2O3and V_o-In2O3,where V_o-S53-In2O3exhibits a maximal HCOOH Faradaic efficiency of 92.4% at-1,2 V *** hydrogen electrode（RHE） in H-cell and above 92%over a wide window potential with high current density(119.1 mA cm-2at-1.1 V ***) in flow ***,the rechargeable Zn-CO2battery utilizing V_o-S53-In2O3as cathode shows a high power density of 2.29 mW cm-2and a long-term stability during charge-discharge *** work provides a valuable perspective to elucidate co-defective catalysts in regulating the intermediates for efficient CO2RR.

关键词： CO2 electroreduction In2O3 Intermediate Oxygen vacancy Sulfur doping Zn-CO2 battery

Multi-wavelength plasmonic optoelectronic memristor for reconfigurable logic operations and mixed-color pattern recognition

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Science China(Information Sciences) 2025年第2期68卷 5-14页

作者： Jiaqi HAN Zhuangzhuang LI Tao ZENG Xuanyu SHAN Riya SU Ya LIN Zhongqiang WANG Xiaoning ZHAO Shencheng FU Haiyang XU Yichun LIU Key Laboratory for UV Light-Emitting materials and Technology (Northeast Normal University) Ministry of Education department of materials Science and engineering National University of Singapore

Optoelectronic memristors have emerged as promising hardware platforms for highly efficient image perception owing to their low crosstalk, fast response, and low power consumption. However, the development of optoelectronic memristors with multi-wavelength recognition capabilities remains constrained by the limitations of their inherent bandgap. In this work, a multi-wavelength-modulated optoelectronic memristor that operates based on the localized surface plasmon resonance effect is developed using silver（Ag）-titanium dioxide（TiO2）/polymethyl methacrylate（PMMA） nanocomposites. The SET voltage can be gradually reduced by modulating the optical wavelength of visible irradiation. On this basis, reconfigurable IMP and False logic operations have been implemented in the memristive logic circuit. The neuromorphic visual preprocessing and recognition function for mixed-color patterns is demonstrated based on wavelength-dependent resistive switching behaviors. The proposed optoelectronic memristor enables high-density storage and in-memory computing.

关键词： optoelectronic memristor localized surface plasmon resonance multi-wavelength resistive switching color pattern recognition

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Selenate-based heterojunction with cobalt-nickel paired site for electrocatalytic oxidation of 5-hydroxymethylfurfural coupling water splitting to produce hydrogen

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Journal of Energy Chemistry 2025年第2期101卷 156-162页

作者： Zhengru Yang Jia Hui Wangxi Fan Pengcheng Liu Chunyong Zhang Shuang Dong Zhou Yang department of Chemistry and Chemical engineering & Jiangsu Key Laboratory of Clean Energy Storage and Conversion Jiangsu University of Technology engineering Technology and materials Research Center China Academy of Transportation Sciences School of Chemical engineering and materials Changzhou Institute of Technology

It is very appealing that 5-hydroxymethylfurfural（HMF） is electrocatalytical oxidized as 2,5-furandicarboxylic acid（FDCA） linking to non-classical cathodic hydrogen（H2） ***,the electrocatalysts for electrocatalytic HMF oxidative reaction（e-HMFOR） have been facing low Faradaic efficiency（FE） and high water splitting ***,we propose a strategy of the NiSeO3@（CoSeO3）4heterojunction by constructing a Co-Ni paired site,where the Co site is in charge of adsorbing for HMF while the electrons are transferred to the Ni site,thus giving the NiSeO3@（CoSeO3）4heterojunction superior electrocata lytic performances for e-HMFOR and water *** optimizing conditions,the NiSeO3@（CoSeO3）4heterojunction has high conversion of 99.7%,high selectivity of 99.9%,and high FE of 98.4% at 1.3 V,as well as low cell voltage of 1.31 V at 10 mA cm-2in 1 M KOH+0.1 M *** study offers a potential insight for e-HMFOR to high value-added FDCA coupling water splitting to produce H2in an economical manner.

关键词： Co-Ni paired site e-HMFOR FDCA Heterojunction Hydrogen evolution

“One stone, two birds”: Salt template enabling porosity engineering and single metal atom coordinating toward high-performance zinc-ion capacitors

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Journal of Energy Chemistry 2025年第1期100卷 637-645页

作者： Chunliu Zhu Huanyu Liang Ping Li Chenglong Qiu Jingyi Wu Jingwei Chen Weiqian Tian Yue Zhu Zhi Li Huanlei Wang School of materials Science and engineering Ocean University of ChinaQingdao 266100ShandongChina department of Chemical and materials engineering University of AlbertaAlberta T6G 2V4EdmontonCanada

Zinc-ion hybrid capacitors (ZIHCs) have received increasing attention as energy storage devices owing to their low cost,high safety,and environmental ***,their progress has been hampered by low energy and power density,as well as unsatisfactory long-cycle stability,mainly due to the lack of suitable electrode *** this context,we have developed manganese single atoms implanted in nitrogen-doped porous carbon nanosheets (MnSAs/NCNs) using a metal salt template method as cathodes for *** metal salt serves a dual purpose in the synthesis process:It facilitates the uniform dispersion of Mn atoms within the carbon matrix and acts as an activating agent to create the porous *** applied in ZIHCs,the MnSAs/NCNs electrode demonstrates exceptional performance,including a high capacity of 203 m Ah g^(-1),an energy density of 138 Wh kg^(-1)at 68 W kg^(-1),and excellent cycle stability with 91%retention over 10,000 *** calculations indicate that the introduced Mn atoms modulate the local charge distribution of carbon materials,thereby improving the electrochemical *** work demonstrates the significant potential of carbon materials with metal atoms in zinc-ion hybrid capacitors,not only in enhancing electrochemical performance but also in providing new insights and methods for developing high-performance energy storage devices.

关键词： Zinc ion hybrid capacitors Cathodes Carbon materials Heteroatoms Single atoms

Tailoring BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ electrolyte through strategic Cu doping for low temperature proton conducting fuel cells:Envisioned theoretically and experimentally

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Journal of Energy Chemistry 2025年第2期101卷 692-701页

作者： Zaheer Ud Din Babar Muhammad Bilal Hanif Yan'an Li Wan-Ting Wang Hanchen Tian Cheng-Xin Li State Key Laboratory for Mechanical Behavior of materials School of Materials Science and Engineering Xi'an Jiaotong University department of Inorganic Chemistry Faculty of Natural Sciences Comenius University Bratislava

This study addresses the challenge of high sintering temperatures in proton-conducting fuel cells（PCFCs）with BaCeO3-doped *** demonstrate that 1 mol% copper（Cu） doping at the B-site of BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ（BCZDYb） improves sintering behavior,enabling densification at1400℃.However,Cu doping disrupts stoichiometry,creating barium vacancies and reducing protonaccepting cations,affecting overall *** mechanism is confirmed through density functional theory（DFT） calculations and various experimental techniques,including crystal structure analysis using X-ray diffraction（XRD） and morphology and elemental analysis via field emission scanning electron microscopy（FESEM） and energy-dispersive X-ray spectroscopy（EDS）.Electrochemical measurements are performed using the electrochemical impedance spectroscopy（EIS）.The ionic conductivity of1 mol% Cu-doped BCZDYb（BCZDYb-1） is 1.49×10-2S cm-1at 650℃,which is～3.58 times higher than that of BCZDYb sintered at 1200℃.The BCZDYb-1 exhibits ～16 times higher grain boundary conductivity when sintered at 1400℃,compared to undoped *** single cell employing BCZDYb-1 as the electrolyte achieved a power density of ～606 mW cm-2at 550℃.These results indicate that a controlled amount of Cu doping can enhance densification while maintaining high ionic co nductivity,making it suitable for practical applications in PCFCs operating at lower temperatures.

关键词： BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3−δ (BCZDYb) Cu-doping Densification Electrical conductivity Proton conducting fuel cells (PCFCs) Sintering

Coating colloidal particles with a well-defined polymer layer by surface-initiated photoinduced polymerization-induced self-assembly and the subsequent seeded polymerization

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Chinese Chemical Letters 2025年第2期36卷 213-217页

作者： Bing Niu Honggao Huang Liwei Luo Li Zhang Jianbo Tan department of Polymeric materials and engineering School of Materials and EnergyGuangdong University of Technology Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter

Core-shell colloidal particles with a polymer layer have broad applications in different ***,we developed a two-step method combining aqueous surface-initiated photoinduced polymerization-induced self-assembly and photoinduced seeded reversible addition-fragmentation chain transfer (RAFT) polymerization to prepare a diverse set of core-shell colloidal particles with a well-defined polymer *** compositions,structures,and thicknesses of polymer layers could be conveniently regulated by using different types of monomers and feed[monomer]/[chain transfer agent]ratios during seeded RAFT polymerization.

关键词： Core-shell colloidal particles Photoinduced polymerization-induced self-assembly RAFT polymerization Seeded polymerization Surface-initiated polymerization

High-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi Li Yabo Xie Qiancheng Chen Xin Zhang Jian-Rong Li Beijing Key Laboratory for Green Catalysis and Separation and department of Chemical engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks High-throughput screening Machine learning Explainable model CO_(2)cycloaddition

In situ construction of Cu(Ⅰ)-Cu(Ⅱ) pairs for efficient electrocatalytic nitrate reduction reaction to ammonia

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Journal of Energy Chemistry 2025年第1期100卷 106-113页

作者： Muyun Zheng Yuchi Wan Leping Yang Shen Ao Wangyang Fu Zhengjun Zhang Zheng-Hong Huang Tao Ling Feiyu Kang Ruitao Lv State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Institute of New Energy materials and engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108FujianChina Key Laboratory of Advanced materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Key Laboratory for Advanced Ceramics and Machining Technology of Ministry of Education Tianjin Key Laboratory of Composite and Functional MaterialsSchool of Materials Science and EngineeringTianjin UniversityTianjin 300072China

Electrocatalytic nitrate reduction reaction (NO_(3)-RR) to ammonia under ambient conditions is expected to be a green process for ammonia synthesis and alleviate water pollution *** report a CuO nanoparticles incorporated on nitrogen-doped porous carbon (CuO@NC) catalyst for NO_(3)-*** of Cu(Ⅱ) is reduced to Cu(Ⅰ) during the NO_(3)-RR process to construct Cu(Ⅰ)-Cu(Ⅱ) pairs,confirmed by in situ X-ray photoelectron spectroscopy (XPS) and Raman *** functional theory (DFT) calculations indicated that the formation of Cu(Ⅰ) could provide a reaction path with smaller energy barrier for NO_(3)-RR,while Cu(Ⅱ) effectively suppressed the competition of hydrogen evolution reaction (HER).As a result,CuO@NC catalyst achieved a Faradaic efficiency of 84.2% at -0.49 V versus reversible hydrogen electrode (RHE),and a NH_(3)yield rate of 17.2 mg h^(-1)mg^(-1)*** -0.79 V ***,higher than the HaberBosch process (<3.4 g h^(-1)g^(-1)cat.).This work may open a new avenue for effective NO_(3)-RR by modulating oxidation states.

关键词： Ammonia synthesis Cu oxidation state Electrochemistry Nitrate reduction In situ XPS