Strong chemisorption of CO2 on B10–B13 planar-type clusters

Alexandra B Santos-Putungan, Nataša Stojić, Nadia Binggeli, Francis N C Paraan
2019 Journal of Physics: Condensed Matter  
An ab initio density functional study was performed investigating the adsorption of CO_2 on the neutral boron B_n (n = 10-13) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found strong chemisorption energy of CO_2 reaching 1.6 eV for B_12 at the cluster edge sites with the adsorbed molecule in the plane of the cluster. A configuration with chemisorbed dissociated CO_2 molecule also exists for B_11 and B_13 clusters. The strong
more » ... ion is due to the bending of the CO_2 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 CO_2 molecule facilitates the transfer of excess electronic charge from the cluster edges to the molecule.
doi:10.1088/1361-648x/aafebd fatcat:qxsitocehfa4bedqscieoe2sm4