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

Sachin Kumar; Pritam Ghosh; Gopalakrishnan Sai Gautam

paper

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

arXiv:2509.00779

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.