Enhanced CO adsorption on α-graphyne-supported and defective graphene-supported Cu₁₉ clusters and a modified...

Ab initio molecular dynamics calculations were carried out to study the adsorption of CO on Cu₁₉, α-graphyne-supported Cu₁₉ and defective graphene-supported Cu₁₉ clusters. The average adsorption energies on the three clusters are significantly increased by 68%, 104%, and 123% compared to the experimental value on the pristine Cu(110) surface. Furthermore, the α-graphyne-supported and defective graphene-supported Cu₁₉ clusters exhibit greater adsorption strength than the pure Cu₁₉ cluster, with 22% and 33% higher adsorption energies, respectively. The crystal orbital Hamilton population analysis shows that for the same type of adsorption site, the adsorption energy is linearly related to the bond interaction strength between the adsorbate and the substrate. We propose a modified induction energy model to predict the increase of chemisorption energy on α-graphyne-supported and defective graphene-supported Cu₁₉ clusters based on the bare Cu₁₉ cluster. The chemisorption energy enhancement predicted by the improved induction energy model has very good agreement with that calculated based on the ab initio molecular dynamics method and is more accurate than that predicted by the original induction energy model.