Theoretical Insights into Electrocatalytic Oxygen Evolution on Se-Doped TiO₂

Electrocatalytic water splitting has been identified as a potentially sustainable approach for producing H2 as an energy carrier. In this study, density functional theory calculations are performed to examine the ability of Se-doped TiO2 to activate water splitting, with an emphasis on the oxygen evolution reaction (OER). This work complements experimental studies, which have illustrated that doping TiO2 can enhance the catalytic properties of this material. The results of this work suggest that OER activity on TiO2 can be enhanced with moderate Se doping levels and indicate that multiple OER reaction pathways may be accessible on Se-doped surfaces. The results may be useful in the context of designing new OER catalysts.