Adsorption of small gas molecules on B36 nanocluster

Abstract

Adsorption of CO, N2, H2O, O2, H2 and NO molecules on B36 cluster was studied using density functional theory (DFT) with B3LYP functional and 6-311 + G(d,p) basis set. Energies, enthalpies and Gibbs free energies of the adsorption processes were calculated. The thermodynamic data showed that the B36 cluster is a good adsorbent only for CO, O2 and NO molecules. The calculated energies of adsorption of N2, H2O and H2 on the B36 cluster were positive values. CO molecule is adsorbed via the carbon atom more effectively, while the nitrogen atom of NO is adsorbed better than the oxygen atom. Also, when NO and O2 are adsorbed synchronously via both atoms, they dissociate. The edge boron atoms of the B36 cluster showed more reactivity than the inner atoms. B36 cluster is a single-atom thick boron cluster which has both planar and quasi-planar structures. When NO molecule is adsorbed on the inner boron atoms of the B36 cluster, a B-B bond is broken and N-B and O-B bonds are formed (A). Adsorption of NO molecule on the outer (edge) boron atoms of the B36 cluster is a dissociative adsorption (B).