Abstract
The reaction mechanism of the hydrogen evolution reaction (HER) between small GanM (M = Ga, Al; n = 0, 1, 2, 3) clusters and water molecules has been systematically studied. The ground state structures of GanM clusters and GanM@H2O (M = Ga, Al; n = 0, 1, 2, 3) complexes and the reactions pathway of GanM@H2O are predicted. Our research results show that the Gan + H2O (n = 1, 2, 3, 4) and Al + H2O reactions are all endothermic reactions, while the GanAl + H2O (n = 1, 2, 3) reactions are all exothermic reactions. Ga3Al + H2O reaction has the most excellent performed in GanM + H2O (M = Ga, Al; n = 0, 1, 2, 3) reactions. To further understand the reaction mechanism of Ga3Al + H2O reaction, the electronic structure of reactant and product of the Ga3Al + H2O are analyzed by NBO analysis method, and the DOS diagram of the product is drawn. Our research results provide a deeper molecular understanding of the chemical reaction of Ga, which may help to develop more efficient Ga doped and Ga-based catalysts.
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