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

## TL;DR

This study uses ab initio density functional theory to show that CO₂ strongly chemisorbs on planar boron clusters, with energies up to 1.6 eV, involving bending of CO₂ and charge transfer at cluster edges.

## Contribution

It reveals the strong chemisorption mechanism of CO₂ on B$_{10-13}$ clusters, highlighting the role of molecular bending and electronic structure matching.

## Key findings

- Chemisorption energy up to 1.6 eV on B$_{12}$ clusters.
- Existence of dissociated CO₂ adsorption on B$_{11}$ and B$_{13}$.
- Charge transfer facilitated by bent CO₂'s dipole moment.

## 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.