• Journal of Inorganic Materials
  • Vol. 35, Issue 11, 1234 (2020)
Qi HOU, Maohuai WANG, Sen LIU, Hongbin DONG, Wenyue GUO, and Xiaoqing LU*
Author Affiliations
  • School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
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    DOI: 10.15541/jim20190655 Cite this Article
    Qi HOU, Maohuai WANG, Sen LIU, Hongbin DONG, Wenyue GUO, Xiaoqing LU. Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane[J]. Journal of Inorganic Materials, 2020, 35(11): 1234 Copy Citation Text show less


    The purity of hydrogen, a renewable and efficient clean energy, has to be guaranteed in industry production. Membrane separation technology is an efficient approach. Herein, the hydrogen purification performance in a new type graphene-like carbon nitride (C9N4) membrane has been investigated by using density functional theory (DFT) and molecular dynamics (MD) simulation. Results of DFT calculations showed that gases were physically adsorbed on C9N4 membrane. C9N4 membrane exhibited considerably high permeability and excellent selectivity for H2. The permeance of H2 reached 1.89×10 -5mol·m -2·s -1·Pa -1, and the selectivity of H2/CH4 reached 10 24 at 300 K. Results of MD simulations also demonstrated that C9N4 membrane exhibited good hydrogen separation performance.