Hydrogen generation from water molecule with Pt7 clusters

作者：Xie, Wen-Li; Zhang, Zhi-Hong; Yang, Chuan-Lu^*; Wang, Mei-Shan; Ma, Xiao-Guang

来源：International Journal of Hydrogen Energy, 2017, 42(7): 4032-4039.

DOI：10.1016/j.ijhydene.2017.01.113

• Hydrogen generation
• Intrinsic reaction coordinate
• Water
• Platinum cluster

The reaction paths of hydrogen generation from water molecule with Pt-7 cluster are presented, based on the density functional theory with the generalized gradient approximation. The 12 stable complex structures of the H2O@Pt-7 reactants and the corresponding structures of the H2O@Pt-7 and H + H2O@Pt-7 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 H-2 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.

• 出版日期2017-2-16
• 单位鲁东大学