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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. 2013;19(9):3813-9doi: 10.1007/s00894-013-1918-5.
Wu, C. D., Fang, T. H., Lo, J. Y., & Feng, Y. L. (2013). Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene. Journal of molecular modeling, 19(9), 3813-9. https://doi.org/10.1007/s00894-013-1918-5
Wu, Cheng-Da, et al. "Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene." Journal of molecular modeling vol. 19,9 (2013): 3813-9. doi: https://doi.org/10.1007/s00894-013-1918-5
Wu CD, Fang TH, Lo JY, Feng YL. Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene. J Mol Model. 2013 Sep;19(9):3813-9. doi: 10.1007/s00894-013-1918-5. Epub 2013 Jun 25. PMID: 23798312.
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J Mol Model. 2013 Sep;19(9):3813-9. doi: 10.1007/s00894-013-1918-5. Epub 2013 Jun 25.

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

Journal of molecular modeling

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

Affiliations

  1. Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, Kaohsiung 807, Taiwan. [email protected]

PMID: 23798312 DOI: 10.1007/s00894-013-1918-5

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.

References

  1. Nano Lett. 2008 Oct;8(10):3166-70 - PubMed
  2. Nature. 2001 Nov 15;414(6861):353-8 - PubMed
  3. Nature. 2006 Jul 20;442(7100):282-6 - PubMed
  4. Science. 2008 Jul 18;321(5887):385-8 - PubMed
  5. Nano Lett. 2009 Aug;9(8):3012-5 - PubMed
  6. Nano Lett. 2009 Jan;9(1):30-5 - PubMed
  7. J Colloid Interface Sci. 2012 Apr 15;372(1):170-5 - PubMed
  8. Phys Rev Lett. 2008 Mar 14;100(10):105505 - PubMed

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