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

The chemical bonding analysis was adopted to investigate the adsorption behavior of CO on Pt nanoclusters by using B3LYP and BMK. The analysis shows for BMK the dominating π-attraction is reduced and the minor π repulsion is enhanced no matter in which site the CO adsorbed, and thus the π interaction is reduced. In addition, the σ-repulsion is reduced for the CO adsorption on top site but enhanced for CO adsorption on fcc and hcp sites for BMK method. Our results show some insight into the CO/Pt(1 1 1) puzzle.