Effect of Electrode Potential on Oxygen Adsorption and Electronic Structure on WC (0001) Surface: An Implicit Solvent DFT Study

To facilitate the next generation of renewable energy devices, it is important to engineer oxygen reduction reaction (ORR) catalysts that balance efficiency and production costs. This work examines oxygen adsorption on the WC (0001) surface as a function of electrode potential, utilizing DFT simulations with an implicit solvent environment. The results demonstrate that electrode potential significantly influences oxygen adsorption energy and electronic structure. Among the adsorption sites examined, the top site exhibits the highest stability across the entire potential range. The observed reduction in adsorption energy at lower potentials is attributed to the d-band center moving further from the Fermi energy, which weakens C–O orbital interactions, as revealed by DOS and COHP analyses. Our results demonstrate the crucial role of electrochemical conditions in modulating catalytic behavior and provide valuable insights for optimizing tungsten carbide (WC)-based electrocatalysts for ORR applications.