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 language | American English |
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Article number | 335304 |
Journal | Journal of Physics D: Applied Physics |
Volume | 48 |
Issue number | 33 |
DOIs | |
State | Published - 26 Aug 2015 |
Keywords
- Adsorption
- Density functional theory
- Diffusion
- Electrical properties
EGS Disciplines
- Materials Science and Engineering