Adsorption of small gas molecules on B36 nanocluster

Adsorption of CO, N-2, H2O, O-2, H-2 and NO molecules on B-36 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 B-36 cluster is a good adsorbent only for CO, O-2 and NO molecules. The calculated energies of adsorption of N-2, H2O and H-2 on the B-36 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 O-2 are adsorbed synchronously via both atoms, they dissociate. The edge boron atoms of the B-36 cluster showed more reactivity than the inner atoms.