• 文献标题:   Gas adsorption and dynamics in Pillared Graphene Frameworks
  • 文献类型:   Article
  • 作  者:   PEDRIELLI A, TAIOLI S, GARBEROGLIO G, PUGNO NM
  • 作者关键词:   nanomaterial, molecular dynamic, gas adsorption, porosity
  • 出版物名称:   MICROPOROUS MESOPOROUS MATERIALS
  • ISSN:   1387-1811 EI 1873-3093
  • 通讯作者地址:   European Ctr Theoret Studies Nucl Phys Related
  • 被引频次:   12
  • DOI:   10.1016/j.micromeso.2017.08.034
  • 出版年:   2018

▎ 摘  要

Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H-2, CH4, CO2, N-2 and O-2 and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (