Reactions involving some gas molecules through sequestration on Al12 Be cluster: An electron density based study

Abstract

The viability of sequestering gas molecules (CO, NO, CO2, NO2, N2O, O2, O3, H2O, NH3, H2, CH3OH, CH3F, C2H5F, C2H2, C2H4, HCN, and SO2) on the Al12Be cluster is investigated by carrying out density functional theory based computations. Thermochemical as well as energetic considerations suggest that Al12Be cluster adsorbs the chosen gas molecules in a favorable fashion. The gas molecules attain an activated state on getting adsorbed on the metal cluster as vindicated by Atoms-in-Molecule analysis. The possibility of CO oxidation, dissociative addition of CH3F and C2H5F, NH bond decomposition in NH3, dissociation of NO, and hydrogenation of C2H2 reactions on Al12Be cluster has been investigated. Results indicate that all the reactions take place in a thermodynamically favorable way at 298.15 K and one atmospheric pressure. The first five reactions aforementioned are kinetically favorable also and therefore are amenable to ambient temperature and pressure conditions.