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Graphdiyne as Hydrogen Purification Membrane
Wen-hui Zhao,Lan-feng Yuan*,Jin-long Yang
Author NameAffiliationE-mail
Wen-hui Zhao Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Lan-feng Yuan* Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China yuanlf@ustc.edu.cn 
Jin-long Yang Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Abstract:
The permselectivity of H2/O2、H2/N2、H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047~4.5 GPa, H2 can pass the graphdiyen membrane quickly, while all the O2, N2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×105 mol/m2s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.
Key words:  Graphdiyne, Hydrogen purification, Permselectivity, Molecular dynamics sim-ulation
FundProject:
石墨炔作为氢气提纯膜
赵文辉,袁岚峰*,杨金龙
摘要:
用分子动力学模拟方法研究了石墨炔膜对H2/O2、H2/N2、H2/CO和H2/CH4混合气体的选择渗透性.在0.047~4.5 GPa的压强下,氢气可以快速穿过石墨炔膜,而所有的O2、N2、CO和CH4分子都被石墨炔膜阻塞.压强为0.047 GPa时,氢气穿过石墨炔膜的流量为7 mol/m2s.氢气流量随着压强的增加而升高,在1.5 GPa下达到峰值6×105 mol/m2s.与其他已知的氢气分离膜相比,模拟结果表明石墨炔可能具有高选择性和高通过性的最好的平衡.
关键词:  石墨炔,氢气提纯,选择渗透性,分子动力学模拟
DOI:10.1088/1674-0068/25/04/434-440
分类号: