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Level-shifted embedded cluster method may offer a viable alternative for the simulation of metal oxides
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作者 Zi-Jian Zhou Xin-Ping Wu 《Chinese Journal of Structural Chemistry》 2025年第5期1-2,共2页
The use of metal oxides has been extensively documented in the literature and applied in a variety of contexts,including but not limited to energy storage,chemical sensors,and biomedical applications.One of the most s... The use of metal oxides has been extensively documented in the literature and applied in a variety of contexts,including but not limited to energy storage,chemical sensors,and biomedical applications.One of the most significant applications of metal oxides is heterogeneous catalysis,which represents a pivotal technology in industrial production on a global scale.Catalysts serve as the primary enabling agents for chemical reactions,and among the plethora of catalysts,metal oxides including magnesium oxide(MgO),ceria(CeO_(2))and titania(TiO_(2)),have been identified to be particularly effective in catalyzing a variety of reactions[1].Theoretical calculations based on density functional theory(DFT)and a multitude of other quantum chemistry methods have proven invaluable in elucidating the mechanisms of metal-oxide-catalyzed reactions,thereby facilitating the design of high-performance catalysts[2]. 展开更多
关键词 chemical reactionsand industrial production heterogeneous catalysiswhich metal oxides energy storagechemical biomedical applicationsone level shifted embedded cluster method catalystsmetal oxides
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In-situ SEIRAS for dynamic single-atom catalysis
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作者 Haifeng Qi Graham J.Hutchings 《Chinese Journal of Catalysis》 2025年第10期1-3,共3页
Single-atom catalysis has revolutionized heterogeneous catalysis,which offers unparalleled atomic efficiency,well-defined active sites,and unique electronic properties.Unlike traditional nanoparticle catalysts,single-... Single-atom catalysis has revolutionized heterogeneous catalysis,which offers unparalleled atomic efficiency,well-defined active sites,and unique electronic properties.Unlike traditional nanoparticle catalysts,single-atom catalysts(SACs)maximize metal utilization and exhibit distinct catalytic behaviors due to their atomically dispersed nature.Over the past decade,SACs have demonstrated exceptional performance in various electrochemical and thermocatalytic reactions[1–3].However,despite these promising developments,several fundamental challenges hinder their practical implementation and large-scale commercialization.SACs face three major challenges:catalytic activity,stability,and scalable synthesis.Their isolated nature limits multi-electron transfer processes,making reaction kinetics highly sensitive to the coordination environment.To enhance catalytic activity,strategies such as secondary coordination effect,doping,and/or dual-atom configuration can be employed.Stability is another key issue,as single atoms tend to aggregate or undergo oxidation under reaction conditions,leading to performance decay.Strategies like strong metal-support interaction and ligand stabilization can be adopted to improve the durability of SACs. 展开更多
关键词 single atom catalysts catalytic activity heterogeneous catalysiswhich scalable synthesis electrochemical thermocatalytic reactions howeverdespite coordination environment nanoparticle catalystssingle atom strong metal support interaction
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One-stepfabricationofaself-supported Co@CoTe_(2)electrocatalystforefficient anddurable oxygen evolutionreactions
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作者 Yu Qi Jie Wu +5 位作者 Junyuan Xu Han Gao Zijuan Du Baoshun Liu Lifeng Liu Dehua Xiong 《Inorganic Chemistry Frontiers》 2020年第13期2523-2532,共10页
We report a very convenient and cost-effective approach for the fabrication of a self-supported Co@CoTe_(2)electrode comprising CoTe_(2)nanoparticles used for water oxidation catalysis,which is achieved by one-step hy... We report a very convenient and cost-effective approach for the fabrication of a self-supported Co@CoTe_(2)electrode comprising CoTe_(2)nanoparticles used for water oxidation catalysis,which is achieved by one-step hydrothermal treatment of commercially available cobalt foam.The characteristics of the as-fabricated Co@CoTe_(2)electrode in terms of the crystal structure,surface morphology and chemical components were analyzed.Moreover,the electrochemical properties of the Co@CoTe_(2)electrocatalyst used for water electrolysis were comprehensively investigated.When used to catalyze the oxygen evolution reaction(OER)in 1.0 M KOH,Co@CoTe_(2)electrodes exhibit outstanding catalytic activity and long-term durability,thus outperforming many well-studied cobalt based dichalcogenides(including tellurides,selenides and sulfides)that have been recently reported in the literature.Particularly,Co@CoTe_(2)prepared at 240℃(Co@CoTe_(2)-240)requires a low overpotential of only 286 mV to attain an anodic current density of 10 mA cm^(−2)and shows fast kinetics for the OER with a small Tafel slope of 42 mV dec^(−1).Moreover,the overpotential needed to maintain 10 mA cm^(−2)is merely increased by 20 mV after continuous OER electrolysis for 16 hours,exhibiting excellent long-term stability.Given the commercial availability of porous Co foam,the convenient and scalable approach of hydrothermal synthesis and the outstanding catalytic performance,the self-supported Co@CoTe_(2)electrode reported here holds great promise as an important OER electrocatalyst in water splitting devices and metal–air batteries. 展开更多
关键词 water oxidation catalysiswhich electrochemical properties oxygen evolution reaction chemical components crystal structuresurface Co COTe self supported electrode cobalt foamthe
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Metal−Organic Frameworks for Precision Catalysis
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作者 Wenbin Lin 《Precision Chemistry》 2025年第8期478-479,共2页
By precisely controlling both active sites and their surrounding microenvironments,enzymes catalyze complex transformations with remarkable efficiency and selectivity.This intricate interplay of structure and function... By precisely controlling both active sites and their surrounding microenvironments,enzymes catalyze complex transformations with remarkable efficiency and selectivity.This intricate interplay of structure and function in natural enzymes has inspired the emerging field of precision catalysis,which seeks to similarly modify active site architecture and local environments to enhance catalytic activity and selectivity in nonenzymaticsystems.Precision catalysis aims to enhance activity and selectivity,rivaling natural enzymes while achieving greater atom economy in catalyst design.Among various material platforms,metal-organic frame-works(MOFs)are uniquely positioned to advance precision catalysis due to their modular construction,structural regularity,and synthetic tunability.MOFs are porous crystalline molecular materials built from metal clusters and organic linkers.Their reticular nature enables the rational synthesis of hundreds of thousands of MOFs with diverse topologies and compositions.2 Unlike conventional homogeneous or heterogeneous catalysts,MOFs allow for atomic-level spatial control over the placement of catalytic sites. 展开更多
关键词 enhance activity selectivityrivaling natural enzymes catalytic activity modify active site architecture local environments active sites precision catalysiswhich precision catalysis catalyze complex transformations
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