Based on density functional theory: Reactions mechanism of Tan (n = 2–5) clusters and water molecules

Abstract

The reaction paths of water molecules and Tan (n = 2–5) clusters were predicted by density functional theory calculations. The lowest energy structures of Tan@H2O (n = 2–5) clusters were found and their complexes were structurally optimized at the adsorption sites of clusters. Meanwhile, all reactants, products and transition states were found by structural optimization and frequency analysis. Based on NBO and IRI analysis, Water molecules adsorbed on the surface of tantalum clusters can all form a Ta-O bond. From the dissociation channel, the Tan (n = 2–5) clusters can extract H2 from water molecules and the whole reaction process is exothermic, these results help to design practical hydrogen generation schemes by these reactions.