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›› 2012, Vol. ›› Issue (3): 312-315.DOI: 10.7523/j.issn.2095-6134.2012.3.005

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Molecular dynamics simulations for separation of H2/N2 by porous graphene

DU Huai-Liang, LI Xiao-Yi   

  1. College of Materials Science and Opto-electronics Technology, Graduate University, Chinese Academy of Sciences, Beijing 100049, China
  • Received:2011-03-10 Revised:2011-04-19 Online:2012-05-15
  • Supported by:
    Supported by the National Natural Science Foundation of China(21144001), and the Knowledge Innovation Program of Chinese Academy of Sciences

Abstract: We designed a series of porous graphene by drilling different numbers of carbon atom. Molecular dynamics simulations indicate that hydrogen and nitrogen could be separated effectively by porous graphene. The selectivity of hydrogen and nitrogen achieves 100% when the pore size is 0.3725 nm with ten atoms dug. Porous graphene is expected to have potential applications in gas separation and purification.

Key words: graphene, molecular dynamics simulation, hydrogen separation

CLC Number: