Strong chemisorption of CO on neutral B₁₃ cluster edge site

We investigate the interaction of carbon monoxide (CO) molecule with neutral boron 13 (B₁₃) cluster using spin-polarized density functional theory (DFT). We found that the edge sites of B₁₃ cluster is the most reactive part, with strong CO adsorption of around −1.67 eV. Molecular orbitals analysis of the cluster shows that the HOMO nearest to the Fermi level contributes to the adsorption of CO molecule. Our results indicate that B₁₃ cluster could have potential applications in the storage and sequestration of CO molecules.