Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein

Abstract

The possibility of sequestrating gas molecules (H2, CO, NO, O3, H2O, and O2) through pristine as well as metal oxide molecule (MO, M = Cu, Ag, Au) supported boron nitride flakes (BNF) has been investigated through density functional theory (DFT) based computations. Thermodynamic (at 298 K) as well as energetic criteria reveal reasonable stability of the MO@BNF moieties. Orbital and electrostatic interactions play crucial roles in stabilizing these systems. MO@BNF moieties, in general, can sequestrate some representative gas molecules, viz., H2, CO, NO, O3, H2O, and O2 in a thermodynamically as well as energetically more facile way as compared to that on pristine BNF. In particular, reversible H2 storage might be feasible at ambient temperature and pressure through MO@BNF. NBO as well as AIM results indicate that the chosen gas molecules, in general, attain an “active” state upon getting adsorbed on MO@BNF moieties as compared to their respective free counterparts.