Strong chemisorption of CO 2 on B 10 -B 13 planar-type clusters
Abstract
© 2019 IOP Publishing Ltd. An ab initio density functional study was performed investigating the adsorption of CO 2 on neutral boron B n (n = 10-13) clusters that are characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found large chemisorption binding energies, reaching 1.6 eV between CO 2 and B 12 , with the adsorbed molecule oriented in the plane of the cluster and adsorbed along the cluster edge. 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.
Source or Periodical Title
Journal of Physics Condensed Matter
ISSN
9538984
Document Type
Article
Subject
boron cluster, CO adsorption 2, density functional theory
Recommended Citation
Santos-Putungan, Alexandra B.; Stojić, Nataša; Binggeli, Nadia; and Paraan, Francis N.C., "Strong chemisorption of CO 2 on B 10 -B 13 planar-type clusters" (2021). Journal Article. 781.
https://www.ukdr.uplb.edu.ph/journal-articles/781