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 quick...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/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s 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.展开更多
基金V. ACKNOWLEDGMENTS This work was supported by the National Natu- ral Science Foundation of China （No.20603032 and 20733004）, the National Key Basic Research Program （No.2011CB921400）, the Foundation of National Excellent Doctoral Dissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006 and No.WK2060140005）, and the Shanghai Supercomputer Center, the USTC-HP HPC Project, and the SCCAS.
文摘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/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s 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.
