Theoretical Insights into Electrocatalytic Oxygen Evolution on Se-Doped TiO2

Abstract

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.