Yue-mei Sun, Xiang-jian Shen, Xiao-hong Yan. Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 71-76. doi: 10.1063/1674-0068/30/cjcp1605096
Citation: Yue-mei Sun, Xiang-jian Shen, Xiao-hong Yan. Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 71-76. doi: 10.1063/1674-0068/30/cjcp1605096

Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields

doi: 10.1063/1674-0068/30/cjcp1605096
  • Received Date: 2016-05-06
  • Rev Recd Date: 2016-11-16
  • Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface (PES) constructed by using a simple second moment approximation reactive force field (SMA RFF). Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd(111) system, a good transferability of SMA potential energy surface (PES) is shown to investigate the hydrogen dissociation on Pd(100). Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd(111) and Pd(100) surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 (D2 and T2) molecule have the same orientation dependence behavior as those oriented HD (HT and DT) molecules.
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Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields

doi: 10.1063/1674-0068/30/cjcp1605096

Abstract: Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface (PES) constructed by using a simple second moment approximation reactive force field (SMA RFF). Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd(111) system, a good transferability of SMA potential energy surface (PES) is shown to investigate the hydrogen dissociation on Pd(100). Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd(111) and Pd(100) surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 (D2 and T2) molecule have the same orientation dependence behavior as those oriented HD (HT and DT) molecules.

Yue-mei Sun, Xiang-jian Shen, Xiao-hong Yan. Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 71-76. doi: 10.1063/1674-0068/30/cjcp1605096
Citation: Yue-mei Sun, Xiang-jian Shen, Xiao-hong Yan. Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 71-76. doi: 10.1063/1674-0068/30/cjcp1605096
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