Electronic Structure of Catalysis Intermediates by the G0W0 Approximation

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] .