DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction

► Pt and Pd overlayers on WC(0001) are studied systematically using DFT. ► Significant ligand and strain effect was observed in the case of metal monolayers. ► Strain effect determines electronic structure of Pt and Pd bilayers. ► Volcano type relationship was observed for HOR/HER activities of studied systems. ► None of the studied systems overrates Pt(111) in terms of HOR/HER activity.