Impact of H2O and CO2 on methane storage in metal–organic frameworks

Daniel V. Gonçalves*, Randall Q. Snurr, Sebastião M.P. Lucena

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Abstract: We investigated eight representative metal–organic frameworks for methane storage using molecular simulation. Validated force fields were used to calculate the amount adsorbed for pure methane and its mixtures with CO2 and H2O at 5.8 and 65 bar at 298 K within the composition limits specified for natural gas. Within the analyzed concentrations, the MOFs without open metal sites were minimally influenced by the presence of CO2 and H2O. However, for the MOFs with open metal sites, the presence of these species proved to be harmful. We found that concentrations as low as 25 ppm of water can reduce the delivered volume of methane by more than 20%. A detailed analysis of the adsorption mechanisms leading to this poisoning is presented. These results highlight the possible limitations of MOFs with open metal sites for use in natural gas storage. [Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)1633-1642
Number of pages10
Issue number8
StatePublished - Nov 1 2019


  • Adsorption
  • CO
  • MOF
  • Methane storage
  • Molecular simulation
  • Natural gas
  • Water

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Surfaces and Interfaces


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