Wen-hui Zhao, Lan-feng Yuan, Jin-long Yang. Graphdiyne as Hydrogen Purification Membrane[J]. Chinese Journal of Chemical Physics , 2012, 25(4): 434-440. doi: 10.1088/1674-0068/25/04/434-440
Citation: Wen-hui Zhao, Lan-feng Yuan, Jin-long Yang. Graphdiyne as Hydrogen Purification Membrane[J]. Chinese Journal of Chemical Physics , 2012, 25(4): 434-440. doi: 10.1088/1674-0068/25/04/434-440

Graphdiyne as Hydrogen Purification Membrane

doi: 10.1088/1674-0068/25/04/434-440
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20603032 and20733004), the National Key Basic Research Program(No.2011CB921400), the Foundation of National Ex-cellent Doctoral Dissertation of China (No.200736), the Fundamental Research Funds for the Central Universi-ties (No.WK2340000006 and No.WK2060140005), and the Shanghai Supercomputer Center, the USTC-HP HPC Project, and the SCCAS.
  • Received Date: 2012-04-13
  • 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.
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Graphdiyne as Hydrogen Purification Membrane

doi: 10.1088/1674-0068/25/04/434-440
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20603032 and20733004), the National Key Basic Research Program(No.2011CB921400), the Foundation of National Ex-cellent Doctoral Dissertation of China (No.200736), the Fundamental Research Funds for the Central Universi-ties (No.WK2340000006 and No.WK2060140005), and the Shanghai Supercomputer Center, the USTC-HP HPC Project, and the SCCAS.

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.

Wen-hui Zhao, Lan-feng Yuan, Jin-long Yang. Graphdiyne as Hydrogen Purification Membrane[J]. Chinese Journal of Chemical Physics , 2012, 25(4): 434-440. doi: 10.1088/1674-0068/25/04/434-440
Citation: Wen-hui Zhao, Lan-feng Yuan, Jin-long Yang. Graphdiyne as Hydrogen Purification Membrane[J]. Chinese Journal of Chemical Physics , 2012, 25(4): 434-440. doi: 10.1088/1674-0068/25/04/434-440

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