China University of Petroleum

About: China University of Petroleum is a education organization based out in Beijing, China. It is known for research contribution in the topics: Catalysis & Oil shale. The organization has 39802 authors who have published 39151 publications receiving 483760 citations. The organization is also known as: Zhōngguó Shíyóu Dàxué & China University of Petroleum (Beijing).

Fluorine-Modified Porous Graphene as Membrane for CO2/N2 Separation: Molecular Dynamic and First-Principles Simulations

Abstract: It is demonstrated that the fluorine-modified porous graphene membrane has excellent selectivity for CO2/N2 separation by using molecular dynamic (MD) simulations. We also investigated in detail the mechanism of the fluorine-modified porous graphene membrane for CO2/N2 separation by using first-principles simulations. We find that the diffusion barriers for CO2 and N2 to pass through the pore-22 (with 22 carbon atoms drilled out) graphene membrane are relatively small, which indicates that the pore-22 has a low selectivity for CO2/N2 separation. After fluorine modification, the diffusion barrier for CO2 to pass through decreases to 0.029 eV, while the diffusion barrier for N2 greatly increases to 0.116 eV. Therefore, N2 gets more difficult, while CO2 gets easier to penetrate through the fluorine-modified pore-22. The fluorine-modified pore-22 porous graphene shows a great enhancement of selectivity for CO2/N2 separation, which is consistent with the MD results. Our studies show that first-principles simul...