Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (11): 2219-2226.doi: 10.3866/PKU.WHXB201705192

• ARTICLE • Previous Articles     Next Articles

Helium Separation Performance of the Rhombic-Graphyne Monolayer Membrane: Density Functional Theory Calculations

Gui-Xia LI1,Yong-Chao JIANG1,*(),Peng LI1,Wei PAN2,Yong-Ping LI1,*(),Yun-Jie LIU3   

  1. 1 College of Science and Information, Qingdao Agricultural University, Qingdao 266109, Shandong Province, P. R. China
    2 College of Chemistry and Pharmaceutical Sciences, Qingdao Agricultural University, Qingdao 266109, Shandong Province, P. R. China
    3 College of Science, China University of Petroleum, Qingdao 266580, Shandong Province, P. R. China
  • Received:2017-04-12 Published:2017-08-25
  • Contact: Yong-Chao JIANG,Yong-Ping LI;
  • Supported by:
    Shandong Province Key Research and Development Projects, China(2015GGB01552)


Helium, which primarily occurs as a component of natural gas, has an irreplaceable role in both scientific and industrial fields. Therefore, it is crucial to separate helium from natural gas efficiently. Using density functional theory (DFT), we systematically investigate the adsorption, selectivity, and permeability characteristics of the rhombic-graphyne (R-GY) monolayer membrane for He and other components of natural gas (Ne, Ar, CO2, N2, and CH4). These results demonstrate that the R-GY monolayer can fulfill the requirements of both high selectivity and high permeance as a membrane for He separation. At 300 K, the He selectivities of the R-GY membrane can be up to 2×107, 3×1020, 9×1026, 7×1037, and 5×1051 over Ne, CO2, N2, Ar, and CH4, respectively. The membrane can maintain high selectivity even at 600 K. In addition, the He permeance of R-GY at room temperature can reach 10-6 mol·m-2·s-1·Pa-1, which is higher than the industrial standard by about three orders of magnitude, because of its low diffusion energy barrier. In contrast, the permeance of the other gas components is only 10-58-10-14 mol·m-2·s-1·Pa-1 at room temperature, indicating the impermeability of the R-GY to these components.

Key words: Rhombic-graphyne, He separation, Selectivity, Permeance, Density functional theory


  • O647