• 文献标题:   Design of Graphene/Ionic Liquid Composites for Carbon Capture
  • 文献类型:   Article
  • 作  者:   WANG S, MAHURIN SM, DAI S, JIANG DE
  • 作者关键词:   graphene, ionic liquid, pore size, gas separation, density functional theory, grand canonical monte carlo
  • 出版物名称:   ACS APPLIED MATERIALS INTERFACES
  • ISSN:   1944-8244 EI 1944-8252
  • 通讯作者地址:  
  • 被引频次:   10
  • DOI:   10.1021/acsami.1c01242 EA APR 2021
  • 出版年:   2021

▎ 摘  要

Pore size is a crucial factor impacting gas separation in porous separation materials, but how to control the pore size to optimize the separation performance remains a challenge. Here, we propose a design of graphene/ionic liquid composites with tunable slit pore sizes, where cations and anions of ionic liquids are intercalated between graphene layers. By varying the sizes of the ions, we show from first-principles density functional theory calculations that the accessible pore size can be tuned from 3.4 to 6.0 A. Grand canonical Monte Carlo simulations of gas sorption find that the composite materials possess high CO2 uptake at room temperature and 1 bar (up to similar to 8.5 mmol/g). Further simulations of the sorption of gas mixtures reveal that high CO2/N-2 and CO2/CH4 adsorption selectivities can be obtained when the accessible pore size is <5 angstrom. This work suggests a new strategy to achieve tunable pore sizes via the graphene/IL composites for highly selective CO2/N-2 and CO2/CH4 adsorption.