期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 116, 期 3, 页码 189-201出版社
WILEY
DOI: 10.1002/qua.25035
关键词
electron transfer; metal/electrolyte solution interface; density functional theory; reaction free energy surfaces; electronic transmission coefficient
类别
资金
- RFBR [14-03-00935a]
State-of-the-art in the area of quantum-chemical modeling of electron transfer (ET) processes at metal electrode/electrolyte solution interfaces is reviewed. Emphasis is put on key quantities which control the ET rate (activation energy, transmission coefficient, and work terms). Orbital overlap effect in electrocatalysis is thoroughly discussed. The advantages and drawbacks of cluster and periodical slab models for a metal electrode when describing redox processes are analyzed as well. It is stressed that reliable quantitative estimations of the rate constants of interfacial charge transfer reactions are hardly possible, while predictions of qualitatively interesting effects are more valuable. (c) 2015 Wiley Periodicals, Inc.
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