Carbon Dioxide Sorption in a Nanoporous Octahedral Molecular Sieve

Izaak Williamson, Eric B. Nelson, Lan Li

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

We have performed first-principles density functional theory calculations, incorporated with van der Waals interactions, to study CO2 adsorption and diffusion in nanoporous solid - OMS-2 (Octahedral Molecular Sieve). We found the charge, type, and mobility of a cation, accommodated in a porous OMS-2 material for structural stability, can affect not only the OMS-2 structural features but also CO2 sorption performance. This paper targets K+, Na+, and Ba2+ cations. First-principles energetics and electronic structure calculations indicate that Ba2+ has the strongest interaction with the OMS-2 porous surface due to valence electrons donation to the OMS-2 and molecular orbital hybridization. However, the Ba-doped OMS-2 has the worst CO2 uptake capacity. We also found evidence of sorption hysteresis in the K- and Na-doped OMS-2 materials.

Original languageAmerican English
Article number335304
JournalJournal of Physics D: Applied Physics
Volume48
Issue number33
DOIs
StatePublished - 26 Aug 2015

Keywords

  • Adsorption
  • Density functional theory
  • Diffusion
  • Electrical properties

EGS Disciplines

  • Materials Science and Engineering

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