Molecular Dynamics Simulations of CO2/N2 Separation through Two-Dimensional Graphene Oxide Membranes

Graphene oxide (GO), as an ultrathin, high-flux, and energy-efficient separation membrane, has shown great potential for CO2 capture. In this study, using molecular dynamics simulations, the separation of CO2 and N2 through the interlayer gallery of GO membranes was studied. The preferential adsorpt...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2016-11, Vol.120 (45), p.26061-26066
Main Authors: Li, Wen, Zheng, Xin, Dong, Zihan, Li, Chuanyong, Wang, Wensen, Yan, Youguo, Zhang, Jun
Format: Article
Language:English
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Summary:Graphene oxide (GO), as an ultrathin, high-flux, and energy-efficient separation membrane, has shown great potential for CO2 capture. In this study, using molecular dynamics simulations, the separation of CO2 and N2 through the interlayer gallery of GO membranes was studied. The preferential adsorption of CO2 in the GO channel derived from their strong interaction is responsible for the selectivity of CO2 over N2. Furthermore, the influences of interlayer spacing, oxidization degree, and channel length on the separation of CO2/N2 were investigated. Our studies unveil the underlying mechanism of CO2/N2 separation in the interlayer GO channel, and the results may be helpful in guiding rational design of GO membranes for gas separation.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.6b06940