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

Research paper by Wen Li, Xin Zheng, Zihan Dong, Chuanyong Li, Wensen Wang, Youguo Yan, Jun Zhang

Indexed on: 09 Nov '16Published on: 31 Oct '16Published in: Journal of Physical Chemistry C


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.

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