Perovskite SrTiO (STO) is a widely used semiconductor photocatalyst whose photocatalytic activity is significantly influenced by cation doping. In this work, we explore effective divalent dopants to improve the photocatalytic performance of water splitting through both theoretical and experimental approaches. First-principles calculations suggest that divalent Mg and Zn are promising dopants replacing Ti sites of STO to help mitigate charge recombination processes associated with defect levels caused by oxygen vacancies. Experimental analysis of synthesized STO confirms the photocatalytic performance, consistent with the theoretical predictions.
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