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

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\(_2\) reachi...

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Bibliographic Details
Published in:arXiv.org 2019-01
Main Authors: Santos-Putungan, Alexandra B, Stojić, Nataša, Binggeli, Nadia, Paraan, Francis N C
Format: Article
Language:English
Subjects:
Adsorption
Bend strength
Boron
Charge transfer
Chemisorption
Clusters
Dipole moments
Molecular orbitals
Organic chemistry
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1901.07214