期刊
CHEMELECTROCHEM
卷 1, 期 2, 页码 407-415出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.201300089
关键词
alloys; density functional calculations; electrochemistry; heterogeneous catalysis; water splitting
资金
- Air Force Office of Scientific Research
The demand for renewable hydrogen derived from CO2-neutral water-splitting processes spurs efforts to develop new catalysts, including those inspired by nature. A first-principles quantum mechanics (Kohn-Sham density functional theory + U) approach has been used to model electrocatalytic water oxidation on the visible-light-absorbing transition-metal oxide alloy, MnO:ZnO; a material that can be considered a heterogeneous analogue to the photosystem II photocatalyst. Ab-initio-derived U values were used to correct self-interaction errors in the highly correlated material. It has been confirmed that previously established scaling relationships between the binding energies of reaction intermediates are valid. The predicted electrochemical overpotential for water oxidation under experimentally relevant conditions (0.82 V versus the standard hydrogen electrode) is slightly higher than those values reported for manganese oxides and comparable to those previously calculated values for hematite photoanodes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据