First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting

Abstract

Using density functional theory based calculations, we systematically examine the utility of Sr-M-O and Sr-Ce-M-O perovskites for solar thermochemical water splitting, a promising route for sustainable hydrogen production. Importantly, we identify Sr$_{0.5}$Ce$_{0.5}$MnO$_3$ and Sr$_{0.5}$Ce$_{0.5}$CrO$_3$ to be promising candidates, exhibiting optimal oxygen vacancy formation energy and 0 K thermodynamic stability.