Journal
CHINESE JOURNAL OF CHEMICAL PHYSICS
Volume 25, Issue 4, Pages 434-440Publisher
CHINESE PHYSICAL SOC
DOI: 10.1088/1674-0068/25/04/434-440
Keywords
Graphdiyne; Hydrogen purification; Permselectivity; Molecular dynamics simulation
Categories
Funding
- National Natural Science Foundation of China [20603032, 20733004]
- National Key Basic Research Program [2011CB921400]
- Foundation of National Excellent Doctoral Dissertation of China [200736]
- Fundamental Research Funds for the Central Universities [WK2340000006, WK2060140005]
- Shanghai Supercomputer Center
- USTC-HP HPC
- SCCAS
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The permselectivity of H-2/O-2, H-2/N-2, H-2/CO, and H-2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H-2 can pass the graphdiyen membrane quickly, while all the O-2, N-2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m(2)s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6 x 10(5) mol/m(2)s 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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