Journal
CATALYSIS LETTERS
Volume 146, Issue 10, Pages 2009-2014Publisher
SPRINGER
DOI: 10.1007/s10562-016-1825-3
Keywords
Water splitting; Density Functional Theory; DFT plus U; Iron oxides; GW approximation
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Funding
- Nancy and Stephen Grand Technion Energy Program
- I-CORE Program of the Planning and Budgeting Committee
- Israel Science Foundation [152/11]
- Department of Materials Science and Engineering at the Technion
- Russell Barrie Nanotechnology Institute (RBNI) at the Technion
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The ability of a material to perform surface catalysis depends on the electronic structure features at the surface. Recent experiments on Fe2O3, one of the most studied water oxidation catalysts show that surface states may originate from adsorbed reaction intermediates that are cardinal for catalysis. Our recent theoretical DFT+U calculations confirm this hypothesis. In this paper, in order to account for more accurate electronic structure of the surface, we perform a one-shot GW calculation from a DFT+U wavefunction. We find that G(0)W(0) overestimates the energy position of surface states, but provides good qualitative features of the surface's electronic structure. [GRAPHICS] .
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