Theoretical Insights\ninto Electrocatalytic Oxygen\nEvolution on Se-Doped TiO<sub>2</sub>

Electrocatalytic water splitting has been identified\nas a potentially\nsustainable approach for producing H<sub>2</sub> as an energy carrier.\nIn this study, density functional theory calculations are performed\nto examine the ability of Se-doped TiO<sub>2</sub> to activate water\nsplitting, with an emphasis on the oxygen evolution reaction (OER).\nThis work complements experimental studies, which have illustrated\nthat doping TiO<sub>2</sub> can enhance the catalytic properties of\nthis material. The results of this work suggest that OER activity\non TiO<sub>2</sub> can be enhanced with moderate Se doping levels\nand indicate that multiple OER reaction pathways may be accessible\non Se-doped surfaces. The results may be useful in the context of\ndesigning new OER catalysts.