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

The viability of sequestering gas molecules (CO, NO, CO₂ , NO₂ , N₂ O, O₂ , O₃ , H₂ O, NH₃ , H₂ , CH₃ OH, CH₃ F, C₂ H₅ F, C₂ H₂ , C₂ H₄ , HCN, and SO₂ ) on the Al₁₂ Be cluster is investigated by carrying out density functional theory based computations. Thermochemical as well as energetic considerations suggest that Al₁₂ Be 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 CH₃ F and C₂ H₅ F, NH bond decomposition in NH₃ , dissociation of NO, and hydrogenation of C₂ H₂ reactions on Al₁₂ Be 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. © 2017 Wiley Periodicals, Inc.