A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface

•Dopant atoms enhanced the adsorption behaviour of thiophene and pyridine.•The Rh-Cu combinations are considered high sorbents compared to Pt-Cu combinations.•A remarkable change from physisorption to chemisorption binding for thiophene and pyridine molecules.•More hybridization between substituted surfaces and both molecules according to density of states results.