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Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene

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Abstract

The adsorption of molecular hydrogen on few-layer graphene (FLG) structures is studied using molecular dynamics simulations. The interaction between graphene and hydrogen molecules is described by the Lennard-Jones potential. The effects of pressure, temperature, number of layers in a FLG, and FLG interlayer spacing are evaluated in terms of molecular trajectories, binding energy, binding force, and gravimetric hydrogen storage capacity (HSC). The simulation results show that the effects of temperature and pressure can offset each other to improve HSC. An insufficient interlayer spacing (0.35 nm) largely limits the HSC of FLG because hydrogen adsorbed at the edges of the graphene prevents more hydrogen from entering the structure. A low temperature (77 K), a high pressure, a large number of layers in a FLG, and a large FLG interlayer spacing maximize the HSC.

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Acknowledgments

This work was supported by the National Science Council of Taiwan under grants NSC 100-2628-E-151-003-MY3 and NSC 100-2221-E-151-018-MY3.

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Authors and Affiliations

  1. Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, Kaohsiung 807, Taiwan

    Cheng-Da Wu, Te-Hua Fang, Jian-Yuan Lo & Yu-Lun Feng

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  1. Cheng-Da Wu
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  2. Te-Hua Fang
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  3. Jian-Yuan Lo
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  4. Yu-Lun Feng
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Correspondence to Te-Hua Fang.

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Wu, CD., Fang, TH., Lo, JY. et al. Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene. J Mol Model 19, 3813–3819 (2013). https://doi.org/10.1007/s00894-013-1918-5

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  • DOI: https://doi.org/10.1007/s00894-013-1918-5

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