期刊
SOLID STATE COMMUNICATIONS
卷 175, 期 -, 页码 101-105出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2013.07.004
关键词
Porous graphene; Gas permeation; Molecular dynamics
资金
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
A recent experiment (Koenig et al., 2012 [151) demonstrated the capability of porous graphene as one-atom-thin membrane to separate gases by molecular sieving. A quantitative connection between the measured leak rate and the simulated gas permeance has yet to be established. Using H-2 as a model gas, here we determine its permeance through porous graphene from molecular dynamics (MD) simulations. Trajectories are used to directly obtain H-2 flux, pressure drop across the graphene membrane, and subsequently, H-2 permeance. The permeance is determined to be on the order of 10(5) GPU (gas permeance unit) for pressure driving forces ranging from 2 to 163 atm. By relating to the experimental leak rate, we then use the permeation data to estimate the pore density in the experimentally created porous graphene. (C) 2013 Elsevier Ltd. All rights reserved.
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