Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 31, Issue 14, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aafebd
Keywords
density functional theory; boron cluster; CO2 adsorption
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Funding
- UP System Enhanced Creative Work and Research Grant [ECWRG 2018-1-009]
- Abdus Salam International Centre for Theoretical Physics (ICTP)
- OPEC Fund for International Development (OFID)
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An ab initio density functional study was performed investigating the adsorption of CO2 on neutral boron B-n (n = 10-13) clusters that arc characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found large chemisorption binding energies, reaching 1.6 eV between CO2 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 CO2 molecule also exists for B-11 and B-13 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.
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