Citation: LI Gui-Xia, JIANG Yong-Chao, LI Peng, PAN Wei, LI Yong-Ping, LIU Yun-Jie. Helium Separation Performance of the Rhombic-Graphyne Monolayer Membrane: Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, ;2017, 33(11): 2219-2226. doi: 10.3866/PKU.WHXB201705192 shu

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

1.
College of Science and Information, Qingdao Agricultural University, Qingdao 266109, Shandong Province, P. R. China;
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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 Date: 12 April 2017
Revised Date: 10 May 2017

Fund Project: The project was 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.
- Rhombic-graphyne,
- He separation,
- Selectivity,
- Permeance,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142