Computational study of indium oxide photoelectrodes

Abstract

Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In${}_2$O${}_3$, a promising photoelectrode for the production of hydrogen peroxide. We then investigate the surface in contact with water and show that the electronic states of In${}_2$O${}_3$ are appropriately positioned in energy to facilitate the two-electron water oxidation reaction (WOR) over the competing four-electron oxygen evolution reaction. We further propose that the use of strained thin films interfaced with water is beneficial in decreasing the optical gap of In${}_2$O${}_3$ and thus utilizing a wider portion of the solar spectrum for the WOR.