Exploration of nanoporous graphene membranes for the separation of N2 from CO2:a multi-scale computa

• 作 者: YongWang[1]QingyuanYang[2]JinpingLi[1]JiangfengYang[1]ChongliZhong[2]
• 机 构: Research Institute of Special Chemicals,Taiyuan University of Technology,Taiyuan 030024,Shanxi,China
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年期

　　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.