典型文献
Density Functional Theory for Electrocatalysis
文献摘要：
It is a considerably promising strategy to produce fuels and high-value chemicals through an electrochemical conversion process in the green and sustainable energy systems.Catalysts for electrocatalytic reactions,including hydrogen evolution reaction(HER),oxygen evolution reaction(OER),oxygen reduction reaction(ORR),nitrogen reduction reaction(NRR),carbon dioxide reduction reaction(CO2RR),play a significant role in the advanced energy conversion technologies,such as water splitting devices,fuel cells,and rechargeable metal-air batteries.Developing low-cost and highly efficient electrocatalysts is closely related to establishing the composition-structure-activity relationships and fundamental understanding of catalytic mechanisms.Density functional theory(DFT)is emerging as an important computational tool that can provide insights into the relationship between the electrochemical performances and physical/chemical properties of catalysts.This article presents a review on the progress of the DFT,and the computational simulations,within the framework of DFT,for the electrocatalytic processes,as well as the computational designs and virtual screenings of new electrocatalysts.Some useful descriptors and analysis tools for evaluating the electrocatalytic performances are highlighted,including formation energies,d-band model,scaling relation,eg orbital occupation,and free energies of adsorption.Furthermore,the remaining questions and perspectives for the development of DFT for electrocatalysis are also proposed.
文献关键词：
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作者姓名：
Xiaobin Liao;Ruihu Lu;Lixue Xia;Qian Liu;Huan Wang;Kristin Zhao;Zhaoyang Wang;Yan Zhao
作者机构：
State Key Laboratory of Silicate Materials for Architectures,International School of Materials Science and Engineering,Wuhan University of Technology,Wuhan 430070,China;Zhejiang University,Hangzhou 310058,China;State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Center of Smart Materials and Devices,School of Materials Science and Engineering,Wuhan University of Technology,Wuhan 430070,China;Lynbrook High School,San Jose CA 95129,USA;The Institute of Technological Sciences,Wuhan University,Wuhan 430072,China
文献出处：
引用格式：
[1]Xiaobin Liao;Ruihu Lu;Lixue Xia;Qian Liu;Huan Wang;Kristin Zhao;Zhaoyang Wang;Yan Zhao-.Density Functional Theory for Electrocatalysis)[J].能源与环境材料（英文）,2022(01):157-185
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0.66359
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