title: Influence of chemical functionalization on the CO₂/N₂ separation performance of porous graphene membranes.
abstract: The separation of CO₂ from a mixture of CO₂ and N₂ using a porous graphene membrane was investigated using molecular dynamics (MD) simulations. The effects of chemical functionalization of the graphene sheet and pore rim on the gas separation performance of porous graphene membranes were examined. It was found that chemical functionalization of the graphene sheet can increase the absorption ability of CO₂, while chemical functionalization of the pore rim can significantly improve the selectivity of CO₂ over N₂. The results show that the porous graphene membrane with all-N modified pore-16 exhibits a higher CO₂ selectivity over N₂ (∼11) due to the enhanced electrostatic interactions compared to the unmodified graphene membrane. This demonstrates the potential use of functionalized porous graphene as single-atom-thick membrane for CO₂ and N₂ separation. We provide an effective way to improve the gas separation performance of porous graphene membranes, which may be useful for designing new concept membranes for other gases.
authors.affiliation: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, Shandong, P. R. China.
authors.forename: Meixia
authors.initials: M
authors.lastname: Shan
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Xue
authors.forename: Nuannuan
authors.initials: N
authors.lastname: Jing
authors.forename: Cuicui
authors.initials: C
authors.lastname: Ling
authors.forename: Teng
authors.initials: T
authors.lastname: Zhang
authors.forename: Zifeng
authors.initials: Z
authors.lastname: Yan
authors.forename: Jingtang
authors.initials: J
authors.lastname: Zheng