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Mo_(2)P Monolayer as a Superior Electrocatalyst for Urea Synthesis from Nitrogen and Carbon Dioxide Fixation:A Computational Study

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Energy & Environmental Materials 2024年第1期7卷 207-214页

作者： dongxu jiao Zhongxu Wang Yuejie Liu Qinghai Cai Jingxiang Zhao Carlos R.Cabrera Zhongfang Chen College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of EducationHarbin Normal UniversityHarbin 150025China Modern Experiment Center Harbin Normal UniversityHarbin 150025China Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety Harbin 150025China Department of Chemistry and Biochemistry The University of Texas at El PasoEl Paso TX 79968USA Department of Chemistry University of Puerto RicoRio Piedras CampusSan JuanPuerto Rico 00931USA

Urea synthesis through the simultaneous electrocatalytic reduction of N_(2)and CO_(2)molecules under ambient conditions holds great promises as a sustainable alternative to its industrial production,in which the development of stable,highly efficient,and highly selective catalysts to boost the chemisorption,activation,and coupling of inert N_(2)and CO_(2)molecules remains rather ***,by means of density functional theory computations,we proposed a new class of two-dimensional nanomaterials,namely,transition-metal phosphide monolayers(TM_(2)P,TM=Ti,Fe,Zr,Mo,and W),as the potential electrocatalysts for urea *** results showed that these TM_(2)P materials exhibit outstanding stability and excellent metallic ***,the Mo_(2)P monolayer was screened out as the best catalyst for urea synthesis due to its small kinetic energy barrier(0.35 eV)for C-N coupling,low limiting potential(-0.39 V),and significant suppressing effects on the competing side *** outstanding catalytic activity of the Mo_(2)P monolayer can be ascribed to its optimal adsorption strength with the key^(*)NCON species due to its moderate positive charges on the Mo active *** findings not only propose a novel catalyst with high-efficiency and high-selectivity for urea production but also further widen the potential applications of metal phosphides in electrocatalysis.

关键词： C-N coupling density functional theory Mo_(2)P monolayer urea synthesis

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Kinetically and thermodynamically expediting elementary steps via high-valence Cr-incorporated of nickel selenide for water electrolysis

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Nano Research 2024年第3期17卷 1199-1208页

作者： Huafeng Fan dongxu jiao Jinchang Fan Dewen Wang Bilal Zaman Wei Zhang Lei Zhang Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterJilin UniversityChangchun 130012China College of Chemistry Jilin UniversityChangchun 130012China

Designing high-performance electrocatalysts toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)is essential to reduce the activation barrier and optimize free adsorption energy of reactive ***,we report that incorporating high-valence Cr into NiSe_(2)(Cr_(x)Ni_(1-x)Se_(2))kinetically and thermodynamically expedites elementary steps of both HER and *** as-prepared Cr_(0.05)Ni_(0.95)Se_(2) catalyst displays excellent HER and OER activities,with low overpotentials of 89 and 272 mV at the current density of 10 mA·cm^(-2)(j10),respectively,and remains stable during operation for 30 h.A low cell voltage of only 1.59 V is required to drive j10 in alkaline *** situ Raman spectroscopy reveals that Cr incorporation facilitates the formation of NiOOH active species during the OER ***,theoretical explorations demonstrate that high-valence Cr incorporation efficiently accelerates water dissociation kinetics and improves H*adsorption during HER process,lowering the activation barrier of OER and optimizing the adsorption energy of oxygen-based intermediate,thus kinetically and thermodynamically enhancing the intrinsic performance of NiSe_(2) for over water *** strategy provides a new horizon to design transition metal based electrocatalysts in the clean energy field.

关键词： nickel selenide electrocatalytic water splitting high-valence Cr density functional theory(DFT)calculation

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Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO_(2)electroreduction toward various multi-carbon products

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Journal of Energy Chemistry 2022年第6期31卷 456-465,I0013页

作者： Meiqi Yang Zhongxu Wang dongxu jiao Yu Tian Yongchen Shang Lichang Yin Qinghai Cai Jingxiang Zhao College of Chemistry and Chemical Engineering Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025HeilongjiangChina Institute for Interdisciplinary Quantum Information Technology Jilin Engineering Normal UniversityChangchun 130052JilinChina Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016LiaoningChina Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety Harbin 150025HeilongjiangChina

Compared to single-atom catalysts,supported metal clusters can exhibit enhanced activity and designated selectivity in heterogeneous catalysis due to their unique geometric and electronic ***,by means of comprehensive density functional theory (DFT) computations,we systematically investigated the potential of several Ni clusters supported on graphdiyne (Ni_(x)/GDY,x=1–6) for CO_(2) reduction reaction (CO_(2)RR).Our results revealed that,due to the strong interaction between Ni atoms and sp-hybridized C atoms,these supported Ni clusters on GDY exhibit high stabilities and excellent electronic *** particular,according to the computed free energy profiles for CO_(2)RR on these Ni_(x)/GDY systems,the anchored Ni_(4) cluster was revealed to exhibit high CO_(2)RR catalytic activity with a small limiting potential and moderate kinetic barrier for C–C coupling,and CH_(4),C_(2)H_(5)OH,and C_(3)H_(7)OH were identified as the main products,which can be attributed to its strong capacity for CO_(2) activation due to its unique configuration and excellent electronic ***,by carefully controlling the precise numbers of atoms in sub-nano clusters,the spatially confined Ni clusters can perform as promising CO_(2)RR catalysts with high-efficiency and high-selectivity,which may provide a useful guidance to further develop novel and low-cost metal clusters-based catalysts for sustain CO_(2)conversion to valuable chemicals and fuels.

关键词： CO_(2)reduction Supported metal clusters Graphdiyne Multi-carbon products Density functional theory

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Applying machine-learning screening of single transition metal atoms anchored on N-dopedγ-graphyne for carbon monoxide electroreduction toward C_(1)products

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Nano Research 2023年第8期16卷 11511-11520页

作者： dongxu jiao Dantong Zhang Dewen Wang Jinchang Fan Xingcheng Ma Jingxiang Zhao Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and Engineeringand Key Laboratory of Automobile Materials of MOEJilin UniversityChangchun 130012China College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025China Multiscale Crystal Materials Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Carbon monoxide electroreduction(COER)has been a key part of tandem electrolysis of carbon dioxide(CO_(2)),in which searching for high catalytic performance COER electrocatalysts remains a great ***,by means of density functional theory(DFT)computations,we explored the potential of a series of transition metal atoms anchored on N-dopedγ-graphyne(TM@N-GY,TM from Ti to Au)as the COER *** found that the final product selectivity of these single-atom catalysts depended on the position of the metal atom in the periodic table,with metals in the front and middle of each periodic period exhibiting high selectivity for CH_(4),while metals in the back producing CH_(3)*** learning(ML)found that metal atomic number was intrinsic to the difference in COER performance of these single-atom catalysts(SACs).The free energy changes showed that Mn@N-GY and Ni@N-GY exhibited outstanding COER catalytic performance for producing CH_(4)and CH_(3)OH,*** results provide theoretical and experimental guidance for designing efficient COER catalysts to generate C_(1)products.

关键词： CO electroreduction single atom catalysts γ-graphyne density functional theory machine learning

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Enhancing water-dissociation kinetics and optimizing intermediates adsorption free energy of cobalt phosphide via high-valence Zr incorporating for alkaline water electrolysis

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能源化学:英文版 2023年第8期83卷 119-127,I0005页

作者： Huafeng Fan dongxu jiao Jinchang Fan Dewen Wang Bilal Zaman Wei Zhang Lei Zhang Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterJilin UniversityChangchun 130012JilinChina College of Chemistry Jilin UniversityChangchun 130012JilinChina

Developing high-efficiency electrocatalysts for hydrogen evolution reaction(HER) and oxygen evolution reaction(OER) is required to enhance the sluggish kinetics of water dissociation and optimize the adsorption free energy of reaction ***,we tackle this challenge by incorporating high-valence Zr into CoP(ZrxCo_(1-x)P),which significantly accelerates the elementary steps of water *** calculations indicate that the appropriate Zr incorporation effectively expedites the sluggish H2O dissociation kinetics and optimizes the adsorption energy of reaction intermediates for boosting the alkaline water *** are confirmed by the experimental results of Zr_(0.06)Co_(0.94)P catalyst that delivers exceptional electrochemical *** overpotentials at the current density of 10 mA cm^(-2)(j10) are only 62(HER) and 240 mV(OER) in alkaline ***,the Zr_(0.06)Co_(0.94)P/CC‖Zr_(0.06)Co_(0.94)P/CC system exhibits superior overall water splitting activity(1.53 V/j10),surpassing most of the reported bifunctional *** high-valence Zr incorporation and material design methods explore new avenues for realizing high-performance non-noble metal electrocatalysts.

关键词： DFT simulation Water electrolysis Cobalt phosphide High-valence Zr

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Two-dimensional Pt_(2)P_(3)monolayer:A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO_(2)reduction

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Chinese Chemical Letters 2022年第8期33卷 3987-3992页

作者： Yuting Sun Shuang Wang dongxu jiao Fengyu Li Siyao Qiu Zhongxu Wang Qinghai Cai Jingxiang Zhao Chenghua Sun College of Chemistry and Chemical Engineering Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025China School of Physical Science and Technology Inner Mongolia UniversityHohhot 010021China School of Chemical Engineering and Energy Technology Dongguan University of TechnologyDongguan 523808China Department of Chemistry and Biotechnology and Centre for Translational AtomaterialsSwinburne University of TechnologyHawthornVIC 3122Australia

Green hydrogen production and CO_(2) fixation have been identified as the fundamental techniques for sustainable *** open challenge is to develop high performance catalysts for hydrogen evolution reaction(HER)and CO_(2) electroreduction(CO_(2)ER)to valuable *** such context,this work reported computational efforts to design promising electrocatalyst for HER and CO_(2)ER based on the swarm-intelligence *** the family of transition-metal phosphides(TMPs),Pt_(2)P_(3) monolayer has been identified as excellent bifunctional catalysts due to high stability,excellent conductivity and superior catalytic *** from typical d-block catalysts,p-band center presented by P atoms within Pt_(2)P_(3) monolayer plays the essential role for its reactivity towards HER and CO_(2)ER,underlining the key value of p-electrons in advanced catalyst design and thus providing a promising strategy to further develop novel catalysts made of p-block elements for various energy applications.

关键词： Bifunctional electrocatalysts HER/CO_(2)ER Swarm-intelligence structure search Density functional theory Two-dimensional Monolayer

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Hollow Ni Mo-based nitride heterojunction with super-hydrophilic/aerophobic surface for efficient urea-assisted hydrogen production

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Journal of Energy Chemistry 2024年第8期95卷 428-439,I0009页

作者： Yuying Fan Ying Gu dongxu Wang Yanqing jiao Aiping Wu Chungui Tian Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education of the People’s Republic of ChinaHeilongjiang UniversityHarbin 150080HeilongjiangChina College of Chemistry Chemical Engineering and Resource UtilizationNortheast Forestry UniversityHarbin 150040HeilongjiangChina

Hydrogen evolution reaction(HER)and urea oxidation reaction(UOR)are key reactions of the watercycling associated catalytic process/*** design of catalysts with a super-hydrophilic/aerophobic structure and optimized electron distribution holds great ***,we have designed a threedimensional(3D)hollow Ni/NiMoN hierarchical structure with arrayed-sheet surface based on a onepot hydrothermal route for efficient urea-assisted HER based on a simple hydrothermal *** Ni/NiMoN catalyst exhibits super-hydrophilic/aerophobic properties with a small droplet contact angle of 6.07°and an underwater bubble contact angle of 155.7°,thus facilitating an escape of bubbles from the *** functional theory calculations and X-ray photoelectron spectroscopy results indicate the optimized electronic structure at the interface of Ni and NiMoN,which can promote the adsorption/desorption of reactants and *** virtues combining with a large specific surface area endow Ni/NiMoN with efficient catalytic activity of low potentials of 25 mV for HER and 1.33 V for UOR at10 mA cm^(-2).The coupled HER and UOR system demonstrates a low cell voltage of 1.42 V at 10 mA cm^(-2),which is approximately 209 mV lower than water electrolysis.

关键词： Hydrogen evolution Transition metal nitrides Hollow heterojunctions Urea electrooxidation Super hydrophilic/aerophobic

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Outer delocalized electron aggregation of bromide bridged core–shell CuBr@C for hydrogen evolution reaction

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Nano Research 2023年第5期16卷 6608-6614页

作者： Tianyi Xu Ruoyu Li Lei Zhang dongxu jiao Yilong Dong Ming Gong Dantong Zhang Jinchang Fan Dewen Wang Yanhua Liu Xiao Zhao Wei Zhang Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterJilin UniversityChangchun 130012China College of Chemistry Jilin UniversityChangchun 130012China Center of Multiscale Crystal Materials Research Institute of Advanced Materials Science and EngineeringShenzhen Intitute of Advanced TechnologyChinese Academy of ScienceShenzhen 518055China

Modulation of the surface electron distribution is a challenging problem that determines the adsorption ability of catalytic ***,we address this challenge by bridging the inner and outer layers of the core–shell structure through the bridge Br *** shell wrapped copper bromide nanorods(CuBr@C)are constructed for the first time by chemical vapour deposition with hexabromobenzene(HBB).HBB pyrolysis provides both bridge Br atom and C *** C shell protects the stability of the internal halide structure,while the bridge Br atom triggers the rearrangement of the surface electrons and exhibits excellent electrocatalytic ***,the hydrogen evolution reaction(HER)activity of CuBr@C is significantly better than that of commercial N-doped carbon nanotubes,surpassing commercial Pt/C at over 200 mA·cm^(−2).Density functional theory(DFT)calculations reveal that bridge Br atoms inspire aggregation of delocalized electrons on C-shell surfaces,leading to optimization of hydrogen adsorption energy.

关键词： bridge Br atoms delocalized electron aggregation core–shell nanorods C-shell wrapped CuBr hydrogen evolution reaction

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Brain Pathology in COVID-19:Clinical Manifestations and Potential Mechanisms

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Neuroscience Bulletin 2024年第3期40卷 383-400页

作者： Zhixing Xu Hui Wang Siya Jiang jiao Teng dongxu Zhou Zhong Chen Chengping Wen Zhenghao Xu First School of Clinical Medicine Zhejiang Chinese Medical UniversityHangzhou 310053China School of Pharmaceutical Sciences Zhejiang Chinese Medical UniversityHangzhou 310053China Second School of Clinical Medicine Zhejiang Chinese Medical UniversityHangzhou 310053China Afliated Lin’an People’s Hospital of Hangzhou Medical College First People’s Hospital of Hangzhou Lin’an DistrictLin’anHangzhou 311300China School of Life Sciences Zhejiang Chinese Medical UniversityHangzhou 310053China Key Laboratory of Neuropharmacology and Translational Medicine of Zhejiang Province College of Pharmaceutical ScienceZhejiang Chinese Medical UniversityHangzhou 310053China Laboratory of Rheumatology and Institute of TCM Clinical Basic Medicine College of Basic Medical ScienceZhejiang Chinese Medical UniversityHangzhou 310053China

Neurological manifestations of coronavirus disease 2019(COVID-19)are less noticeable than the respiratory symptoms,but they may be associated with disability and mortality in *** though Omicron caused less severe disease than Delta,the incidence of neurological manifestations is *** than 30%of patients experienced“brain fog”,delirium,stroke,and cognitive impairment,and over half of these patients presented abnormal neuroimaging *** this review,we summarize current advances in the clinical findings of neurological manifestations in COVID-19 patients and compare them with those in patients with influenza *** also illustrate the structure and cellular invasion mechanisms of SARS-CoV-2 and describe the pathway for central SARS-CoV-2 *** addition,we discuss direct damage and other pathological conditions caused by SARS-CoV-2,such as an aberrant interferon response,cytokine storm,lymphopenia,and hypercoagulation,to provide treatment *** review may offer new insights into preventing or treating brain damage in COVID-19.

关键词： COVID-19 SARS-CoV-2 Brain Neurological pathology

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Room-temperature liquid metal synthesis of nanoporous copper-indium heterostructures for efficient carbon dioxide reduction to syngas

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Science China Materials 2022年第12期65卷 3504-3512页

作者： Xingcheng Ma Feng Wang dongxu jiao Dantong Zhang Xiao Zhao David JSingh Jingxiang Zhao Xiaoqiang Cui Weitao Zheng State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin UniversityChangchun 130012China Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of Educationand College of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbin 150025China Department of Physics and Astronomy and Department of Chemistry University of MissouriColumbiaMissouri 65211United States Guangdong Provincial Key Laboratory of Functional Oxide Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

Nanoporous metals show promising performances in electrochemical *** this paper,we report a self-supporting bimetallic porous heterogeneous indium/copper structure synthesized with a eutectic gallium-indium(EGaIn)material on a copper *** nanoporous copper-indium heterostructure catalyst exhibits excellent performance in the reduction of carbon dioxide to *** ratio of H_(2)/CO is tunable from 0.47 to 2.0 by changing working *** catalyst is highly stable,showing 96%maintenance of the current density after a 70-h continuous *** functional theory calculations reveal that the indium/copper interface induces charge redistribution within the copper surface,leading to the formation of two distinct active sites,namely,Cu^(δ)and Cu0,and enabling a high-performance generation of CO and H_(2).This work provides a new strategy for obtaining self-supporting nanoporous metal electrode catalysts.

关键词： syngas liquid metal EGaIn heterostructure nanoporous metal

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