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Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields
Yue-mei Sun,Xiang-jian Shen,Xiao-hong Yan
Author NameAffiliationE-mail
Yue-mei Sun College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China sunyuemei@nuaa.edu.cn 
Xiang-jian Shen Research Center of Heterogeneous Catalysis and Engineering Sciences, School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, China  
Xiao-hong Yan College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China  
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.
Key words:  Surface reaction dynamics  Hydrogen dissociation  Reactive force fields  Isotope effect
FundProject:This work was supported by the National Natural Science Foundation of China (No.21506053) and Doctoral Scientific Research Foundation Project (KYY15023).
基于反应力场的分子动力学方法研究氢在钯表面的分解
孙月梅,沈祥建,颜晓红
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DOI:10.1063/1674-0068/30/cjcp1605096
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