Exploration of nanoporous graphene membranes for the separation of N2 from CO2:a multi-scale computational study
Density functional theory(DFT)calculations and molecular dynamic(MD)simulations were performed to investigate the capability of graphene membranes with H-passivated nanopores for the separation of N2/CO2 gas mixtures.We found that the graphene membrane,H-pore-13,with its appropriate pore size of 4.06(A),can efficiently separate N2 from CO2.Different from the previously reported preferential permeation of CO2 over N2 resulting from size sieving,H-pore-13 can exhibit high N2 selectivity over CO2 with a N2 permeance of 105 GPU(gas permeation unit),and no CO2 was found to pass through the pore.It was further revealed that electrostatic sieving plays a cruical role in hindering the passage of CO2 molecules through H-pore-13.
Yong Wang Qingyuan Yang Jinping Li Jiangfeng Yang Chongli Zhong
Research Institute of Special Chemicals,Taiyuan University of Technology,Taiyuan 030024,Shanxi,China State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology,Beiji
国内会议
大连
英文
529-536
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）