Abstract
The reaction paths of hydrogen generation from water molecule with Pt7 cluster are presented, based on the density functional theory with the generalized gradient approximation. The 12 stable complex structures of the H2O@Pt7 reactants and the corresponding structures of the H2 + O@Pt7 and H + HO@Pt7 products are optimized for various adsorption sites on the cluster. The frequency analysis has been used to confirm the energy stability of the structures. The geometries of the transition states and the intrinsic reaction coordinates are calculated at the same theoretical level. The energy barrier for each reaction is determined. The results demonstrated that Pt7 cluster can abstract H or H2 from H2O molecule depend on the initial structures of reactant and the active energy. These results are helpful for designing the practical hydrogen generation scheme with these reactions.
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