Strong chemisorption of CO$_2$ on B$_{10}$-B$_{13}$ planar-type clusters

Alexandra B. Santos-Putungan; Nataša Stojić; Nadia Binggeli; Francis N. C. Paraan

doi:10.1088/1361-648X/aafebd

paper

Strong chemisorption of CO $_{2}$ on B $_{10}$ -B $_{13}$ planar-type clusters

arXiv:1901.07214 · doi:10.1088/1361-648X/aafebd

Abstract

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 adsorption 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.

18 pages, 7 figures

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

Abstract

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Strong chemisorption of CO $_{2}$ on B $_{10}$ -B $_{13}$ planar-type clusters