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Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

查看全文 作　　者：Youwei [1]Wang;Wujie [1]Qiu;Erhong [1]Song;Feng [1]Gu;Zhihui [1]Zheng;Xiaolin [1]Zhao;Yingqin [1]Zhao;Jianjun [1]Liu;Wenqing [1,2]Zhang 高影响力作者 机构地区：[1]State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences,shanghai 200050,China;[2]Materials Genome Institute,Shanghai University,shanghai 200444,China高影响力机构 出　　处：《National Science Review》索引2018年第5卷第3期,共15页高影响力期刊 基　　金：supported by the National Natural Science Foundation of China(51432010 and 21573272);the Program of Shanghai Subject Chief Scientist(16XD1401100);a research grant from the Science and Technology Commission of Shanghai Municipality(16DZ2260600) 摘　　要：Energy storage technologies, such as fuel cells, ammonia production and lithium–air batteries, are important strategies for addressing the global challenge of energy crisis and environmental pollution.Taking overpotential as a direct criterion, we illustrate in theory and experiment that the adsorption energies of charged species such as Li^++e^-and H^++e^-are a central parameter to describe catalytic activities related to electricity-in/electricity-out efficiencies. The essence of catalytic activity is revealed to relate with electronic coupling between catalysts and charged species. Based on adsorption energy, some activity descriptors such as d-band center, e_g-electron number and charge-transfer capacity are further defined by electronic properties of catalysts that directly affect interaction between catalysts and charged species. The present review is helpful for understanding the catalytic mechanisms of these electrocatalytic reactions and developing accurate catalytic descriptors, which can be employed to screen high-activity catalysts in future high-throughput calculations and experiments. 关 键 词：activity descriptors ELECTROCATALYSTS adsorption energy energy storage applications OVERPOTENTIAL
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