Strong chemisorption of CO2 on B10-B13 planar-type clusters
Abstract
An ab initio density functional study was performed investigating the adsorption of CO2 on the neutral boron Bn (n = 10-13) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found strong chemisorption energy of CO2 reaching 1.6 eV for B12 at the cluster edge sites with the adsorbed molecule in the plane of the cluster. A configuration with chemisorbed dissociated CO2 molecule also exists for B11 and B13 clusters. The strong adsorption is due to the bending of the CO2 molecule, which provides energetically accessible fully in-plane frontier molecular orbitals matching the edge states of the clusters. At the same time, the intrinsic dipole moment of a bent CO2 molecule facilitates the transfer of excess electronic charge from the cluster edges to the molecule.