Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation.

  title={Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation.},
  author={Bin You Jiang and Xuefeng Ren and Daiqian Xie and Hua Zhong Guo},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={109 26},
The dissociative chemisorption of water is an important step in many heterogeneous catalytic processes. Here, the mode selectivity of this process was examined quantum mechanically on a realistic potential energy surface determined by fitting planewave density functional calculations spanning a large configuration space. The quantum dynamics of the surface reaction were characterized by a six-dimensional model including all important internal coordinates of H(2)O and its distance to the surface… CONTINUE READING

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