电化学催化的密度泛函研究

doi:10.13208/j.electrochem.130893

电化学（中英文） ›› 2014, Vol. 20 ›› Issue (4): 307-315. doi: 10.13208/j.electrochem.130893

• 基础电化学近期研究专辑(武汉大学陈胜利教授主编) • 上一篇下一篇

电化学催化的密度泛函研究

李莉，魏子栋^*

重庆大学化学化工学院，重庆 400044

收稿日期:2013-12-13 修回日期:2014-01-17 出版日期:2014-08-28 发布日期:2014-01-25
通讯作者: 魏子栋 E-mail:zdwei@cqu.edu.cn
基金资助:
国家自然科学基金项目（No. 21176271，No. 21276291）资助

Electrochemical Catalysis: A DFT Study

LI Li, WEI Zi-dong^*

School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China

Received:2013-12-13 Revised:2014-01-17 Published:2014-08-28 Online:2014-01-25
Contact: WEI Zi-dong E-mail:zdwei@cqu.edu.cn

摘要/Abstract

摘要： 围绕电化学催化问题，综述了密度泛函理论研究电极电势、电催化剂结构与物种的吸附脱附、电子转移以及电催化剂活性、稳定性的关系. 电极电势与金属催化剂d带中心影响着电极表面物种的形成、吸附和脱附，通过催化剂合金化或表面修饰、载体-催化剂相互作用可实现催化剂d带中心的调控，寻找最优吸附强度的催化剂，以期提高催化活性；通过电极电势与催化剂的HOMO能级的调控，实现与电子受体物质LUMO能级的匹配，达到促进或抑制催化剂与电子受体物质之间电子转移的快慢.

关键词: 电化学催化, 密度泛函理论, d带中心, 电子转移, Fermi能级

Abstract: In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts.

Key words: electrochemical catalysis, density functional theory, d band center, electron transfer, stability, Fermi

中图分类号:

O646

李莉，魏子栋*. 电化学催化的密度泛函研究[J]. 电化学（中英文）, 2014, 20(4): 307-315.

LI Li, WEI Zi-dong*. Electrochemical Catalysis: A DFT Study[J]. Journal of Electrochemistry, 2014, 20(4): 307-315.

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链接本文: https://electrochem.xmu.edu.cn/CN/10.13208/j.electrochem.130893

https://electrochem.xmu.edu.cn/CN/Y2014/V20/I4/307

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电化学催化的密度泛函研究

Electrochemical Catalysis: A DFT Study

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