Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 29, Issue 37, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/aa7d5e
Keywords
molybdenum disulfide; hydrogen purification; natural gas upgrading; diffusion barrier; permeance; selectivity
Categories
Funding
- NSF of China [21373113, 11374160, 21403111, 11574151]
- Fundamental Research Funds for the Central Universities [30920140111008, 30916011105]
- Natural Science Foundation of Jiangsu Province [BK20140526]
- China Postdoctoral Science Foundation [2014M561576]
- China Scholarship Council (CSC)
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We present a theoretical prediction of a highly efficient membrane for hydrogen purification and natural gas upgrading, i.e. laminar MoS2 material with triangular sulfur-edged nanopores. We calculated from first principles the diffusion barriers of H-2 and CO2 across monolayer MoS2 to be, respectively, 0.07 eV and 0.17 eV, which are low enough to warrant their great permeability. The permeance values for H-2 and CO2 far exceed the industrially accepted standard. Meanwhile, such a porous MoS2 membrane shows excellent selectivity in terms of H-2/CO, H-2/N-2, H-2/CH4, and CO2/CH4 separation (> 10(3), > 10(3), > 10(6), and > 10(4), respectively) at room temperature. We expect that the findings in this work will expedite theoretical or experimental exploration on gas separation membranes based on transition metal dichalcogenides.
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