A DFT computational study of the mechanism of super-high oxygen evolution potential of W doped SnO2 anodes

被引：9
作者：
Chen, Aqing [1 ]
Nair, Selvakumar V. [2 ]
Miljkovic, Bojan [2 ]
Ruda, Harry E. [2 ]
Ji, Zhenguo [1 ]
机构：
[1] Hangzhou Dianzi Univ, Coll Mat & Environm Engn, Hangzhou 310018, Peoples R China
[2] Univ Toronto, Ctr Adv Nanoteclmol, Toronto, ON M5S3E3, Canada
来源：
JOURNAL OF ELECTROANALYTICAL CHEMISTRY | 2019年 / 855卷
基金：
加拿大自然科学与工程研究理事会; 中国国家自然科学基金; 加拿大创新基金会;
关键词：
Oxygen evolution reaction; Electrocatalysis; High oxygen evolution potential; SnO2; anodes; Density functional theory; ADVANCED OXIDATION PROCESSES; ELECTROCHEMICAL DEGRADATION; WATER OXIDATION; SPRAY-PYROLYSIS; ELECTRODE; CO; PERFORMANCE; REDUCTION; MANGANESE; ORIGIN;
D O I：
10.1016/j.jelechem.2019.113499
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
W doped SnO2 anodes are shown to exhibit a super-high oxygen evolution potential (OEP) of 2.5 V (vs SHE) based on Density Functional Theory (DFT). Calculation of the free energy of oxygen evolution reactions (OER) provided a deep understanding of the mechanism for such high OEP. Typical four-step associative process was used to investigate the OER on (110) surface of W doped SnO2. The analysis of OER indicated that the free energy difference Delta G(4) of the third proton-transfer on the (110) W SnO2 with W on the surface layer contributed to the super-high oxygen evolution potential. Cyclic voltammetric measurements on W doped SnO2 prepared on Ti substrates showed an OEP of 2.6 V (vs SHE) in good agreement with the calculations.
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页数：6
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