期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4816484
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资金
- Alexander von Humboldt foundation
- Solar Technologies Go Hybrid initiative of the State of Bavaria
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO2 surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO2 facets. (C) 2013 AIP Publishing LLC.
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