Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters

摘要: Molecular hydrogen adsorption in binary all-metal aromatic systems has been explored using ab initio quantum chemical calculations. For this study, we have considered different classes of bimetallic clusters, viz. Be3M2, Mg3M2 and Al4M2 (M = Li, Na K). In all these the interaction energies alkali metal ion with base surface are quite high sites found to carry partial positive charges which enhance enthalpies molecular on them. Among three here, poor as compared other two due less charge metals. Although developed K is more than that Li Na, Be3K2 Al4K2 be weak comparison their doped counterparts. case Be3Li2 Be3Na2, comparable optimum energy proposed for ambient temperature storage gravimetric density 22.64 14.12 wt% respectively, H2 molecules adsorbed per atom. Al4M2, atoms well higher those Be3M2 clusters. The densities hydrogenated Al4Li2 Al4Na2 respectively 11.59 9.4 four