摘要
Seven reaction paths for hydrogen generation from water molecule with Pt6Cu cluster are identified, based on the density functional theory with exchange-correlation functional in Becke＇s three-parameter form. The complex structures of the reactant H2O@Pt6Cu and the structures of the products H2＋O@Pt6Cu and H＋OH@Pt6Cu on various adsorption sites of Pt6Cu cluster are optimized and the energy stability of the structures is confirmed by frequency analysis. The geometries of the transition states and the intrinsic reaction coordinate are also determined at the same theoretical level. The energy barrier for each reaction is calculated. The results demonstrate that the Pt6Cu cluster can abstract one H atom from H2O molecule with one step reaction by overcoming a moderate energy barrier. These findings can be helpful for understanding the mechanism to produce hydrogen from a water molecule with Pt6Cu cluster.
Seven reaction paths for hydrogen generation from water molecule with Pt6Cu cluster are identified, based on the density functional theory with exchange-correlation functional in Becke＇s three-parameter form. The complex structures of the reactant H2O@Pt6Cu and the structures of the products H2＋O@Pt6Cu and H＋OH@Pt6Cu on various adsorption sites of Pt6Cu cluster are optimized and the energy stability of the structures is confirmed by frequency analysis. The geometries of the transition states and the intrinsic reaction coordinate are also determined at the same theoretical level. The energy barrier for each reaction is calculated. The results demonstrate that the Pt6Cu cluster can abstract one H atom from H2O molecule with one step reaction by overcoming a moderate energy barrier. These findings can be helpful for understanding the mechanism to produce hydrogen from a water molecule with Pt6Cu cluster.
基金
supported by the National Natural Science Foundation of China(Nos.NSFC-11574125 and NSFC-11374132)
the Taishan Scholars project of Shandong Province(ts201511055)
