The B3LYP and BMK studies of CO adsorption on Pt(1Â 1Â 1): An insight through the chemical bonding analysis

► The chemical bonding analysis of CO on Pt by using B3LYP and BMK method. ► The π interaction is reduced for BMK method. ► The σ-repulsion is reduced for the CO adsorption on top site for BMK method. ► The σ-repulsion is enhanced for CO adsorption on fcc and hcp sites for BMK method.