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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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Poisoning resistance:challenges for hydrogen storage alloys toward engineering applications
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作者 Jing Gu Zhendong Yao +7 位作者 Ge Gao Yijing Wang Min Liu Miaogen Chen Chao Li Meiqiang Fan Xuezhang Xiao Lixin Chen 《Inorganic Chemistry Frontiers》 2024年第18期5768-5794,共27页
The safety and stability of hydrogen storage alloys in the field of large-scale energy storage has now become a hot spot of attention for researchers.However,the surface poisoning phenomenon caused by impurity gas(O_(... The safety and stability of hydrogen storage alloys in the field of large-scale energy storage has now become a hot spot of attention for researchers.However,the surface poisoning phenomenon caused by impurity gas(O_(2),H_(2)O,CO,etc.)contained in hydrogen is an unavoidable problem in engineering applications.On the one hand,in the process of“manufacturing–storage–transportation”of hydrogen,a small amount of impurity gas is easily mixed into it.On the other hand,producing ultra-high-purity hydrogen will significantly increase the cost of hydrogen.Thus,in the face of the impurity gas contained in hydrogen,the only solution is to improve the poisoning resistance of the hydrogen storage alloy.Therefore,researchers have carried out a lot of work on the poisoning as well as coping strategies for hydrogen storage alloys,and have made considerable progress.In order to overcome the influence of the poisoning effect in the engineering application,this review summarizes the interaction rules of poisoning behavior on the surface/interface of hydrogen storage alloys under impurity gases,and analyzes the effects of improving the anti-poisoning abilities of different modification methods carried on the bulk phase and surface/interface.Notably,the concept of constructing“hydrogen-permeable”and“impurity gas-barrier”layers is established based on the in-depth discussion of the anti-poisoning strategies.Finally,we propose rational directions for future anti-poisoning modification,hoping to promote the solution of poisoning to some extent. 展开更多
关键词 impurity gas o h ocoetc contained safety stability engineering applicationson impurity gases surface poisoning phenomenon impurity gas poisoning resistance hydrogen storage alloys
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