Oxygen evolution reaction (OER) active sites in BiVO4 studied using density functional theory and XPS experiments

structure remained stable during the molecular dynamics simulation at 300 and 673 K. The XPS characterization of various BVO morphologies validates our primary findings from DFT and molecular dynamics simulations. It reveals the presence of unsaturated Bi sites on the BVO surface, while unsaturated V sites are not observed. This study provides novel insights into the enhancement of OER activity of BVO and offers a fundamental understanding of OER activity in other photocatalysts containing V atoms.