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Zhang J, Yan Y, Zong W, et al. Chemisorption of hydrogen on graphene: insights from atomistic simulations. J Phys Condens Matter. 2017;29(19):195001doi: 10.1088/1361-648X/aa691a.
Zhang, J., Yan, Y., Zong, W., Li, A., Qiao, Z., & Sun, T. (2017). Chemisorption of hydrogen on graphene: insights from atomistic simulations. Journal of physics. Condensed matter : an Institute of Physics journal, 29(19), 195001. https://doi.org/10.1088/1361-648X/aa691a
Zhang, Junjie, et al. "Chemisorption of hydrogen on graphene: insights from atomistic simulations." Journal of physics. Condensed matter : an Institute of Physics journal vol. 29,19 (2017): 195001. doi: https://doi.org/10.1088/1361-648X/aa691a
Zhang J, Yan Y, Zong W, Li A, Qiao Z, Sun T. Chemisorption of hydrogen on graphene: insights from atomistic simulations. J Phys Condens Matter. 2017 May 17;29(19):195001. doi: 10.1088/1361-648X/aa691a. Epub 2017 Apr 05. PMID: 28379848.
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J Phys Condens Matter. 2017 May 17;29(19):195001. doi: 10.1088/1361-648X/aa691a. Epub 2017 Apr 05.

Chemisorption of hydrogen on graphene: insights from atomistic simulations.

Journal of physics. Condensed matter : an Institute of Physics journal

Junjie Zhang, Yongda Yan, Wenjun Zong, Aowen Li, Zhen Qiao, Tao Sun

Affiliations

  1. Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001, People's Republic of China.

PMID: 28379848 DOI: 10.1088/1361-648X/aa691a

Abstract

The properties of graphene can be chemically altered by changing its local binding configurations. In the present work, we investigate fundamentals of chemisorption of atomic hydrogen on graphene and its influence on mechanical properties of as-hydrogenated graphene by means of molecular dynamics simulations. Our simulation results indicate that there are diversiform hydrogen-graphene configurations formed in the chemisorption process. Especially, energetically favorable hydrogen pairs result in less even no atomic distortion of graphene than sp

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