Carbon dioxide sorption in a nanoporous octahedral molecular sieve

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 m...

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Bibliographic Details
Published inJournal of physics. D, Applied physics Vol. 48; no. 33; pp. 335304 - 7
Main Authors Williamson, Izaak, Nelson, Eric B, Li, Lan
Format Journal Article
LanguageEnglish
Published IOP Publishing 26.08.2015
Subjects
adsorption
Carbon dioxide
Cations
Charge
density functional theory
Diffusion
electrical properties
Electronic structure
Mathematical analysis
Molecular sieves
Nanostructure
Sorption
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Summary: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.
Bibliography:JPhysD-105391.R1
ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
ISSN:0022-3727
1361-6463
DOI:10.1088/0022-3727/48/33/335304