Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube

J Mol Graph Model. 2022 Dec:117:108293. doi: 10.1016/j.jmgm.2022.108293. Epub 2022 Aug 11.

Abstract

Porous solids with channel sizes that are not much above the size of small hydrocarbons can yield extremely large adsorption selectivity. Our Grand Canonical Monte-Carlo simulations indicate exceptionally high selectivity for the separation of methane, ethane and propane from natural gas. At 250 K the C3H8/CH4 separation on MIL-127 at low pressure has a selectivity of more than 1000 and the C3H8/CH4 separation on CNT (9,9) is even above 2000. This is due to the strong molecule lattice interaction in narrow channels which leads to large enthalpies of adsorption. The Arrhenius law for the Henry coefficients is analysed in order to show that the effect is due to this enthalpy rather than to steric reasons.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Carbon Dioxide
  • Ethane
  • Hydrocarbons
  • Methane
  • Nanotubes, Carbon*
  • Natural Gas
  • Propane

Substances

  • Carbon Dioxide
  • Ethane
  • Hydrocarbons
  • Methane
  • Nanotubes, Carbon
  • Natural Gas
  • Propane