Wang Yong, Yang Qingyuan, Li Jinping, Yang Jiangfeng, Zhong Chongli
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, Beijing 100029, China.
Phys Chem Chem Phys. 2016 Mar 28;18(12):8352-8. doi: 10.1039/c5cp06569k.
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 Å, 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 10(5) 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.
进行了密度泛函理论（DFT）计算和分子动力学（MD）模拟，以研究具有氢钝化纳米孔的石墨烯膜对N2/CO2气体混合物的分离能力。我们发现，孔径为4.06 Å的石墨烯膜H-pore-13能够有效地从CO2中分离出N2。与先前报道的由于尺寸筛分导致CO2比N2优先渗透不同，H-pore-13对N2的选择性高于CO2，N2渗透率为10(5) GPU（气体渗透单位），且未发现CO2通过该孔。进一步研究表明，静电筛分在阻碍CO2分子通过H-pore-13中起着关键作用。
