Electrochemical Catalysis: A DFT Study

Authors

Li LI, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;
Zi-dong WEI, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;Follow

Corresponding Author

Zi-dong WEI(zdwei@cqu.edu.cn)

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.

Graphical Abstract

Keywords

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

DOI Link

https://doi.org/10.13208/j.electrochem.130893

Publication Date

2014-08-28

Online Available Date

2014-01-25

Revised Date

2014-01-17

Received Date

2013-12-13

Recommended Citation

Li LI, Zi-dong WEI. Electrochemical Catalysis: A DFT Study[J]. Journal of Electrochemistry, 2014 , 20(4): 307-315.
DOI: 10.13208/j.electrochem.130893
Available at: https://jelectrochem.xmu.edu.cn/journal/vol20/iss4/3