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arXiv · 2509.00779

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

Sachin Kumar·Pritam Ghosh·Gopalakrishnan Sai Gautam
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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.

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Sachin Kumar, Pritam Ghosh, Gopalakrishnan Sai Gautam. 2025-08-31. First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting. https://arxiv.org/abs/2509.00779

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