Abstract
Based on the experimentally determined framework structure of porous MnO 2 octahedral molecular sieve (OMS)-5, we used density functional theory-based calculations to evaluate the effect of Na + cation on pore dimensionality and structural stability, and the interaction between CO 2 and OMS-5. We quantified the formation energy of one CO 2 /unit tunnel and two CO 2 /unit tunnel, and projected the electronic density of states on the OMS-5 framework, CO 2 molecules, and Na + cations to reveal their individual contributions and bonding nature. Partial charge densities were also calculated to investigate CO 2 adsorption behavior in the OMS-5. Our studies predict the initial stage and driving force for the adsorption of CO 2 in the OMS-5, guiding the OMS material design for carbon capture and storage applications.
Original language | American English |
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Pages (from-to) | 13-20 |
Number of pages | 8 |
Journal | Powder Diffraction |
Volume | 34 |
Issue number | 1 |
DOIs | |
State | Published - Mar 2019 |
Keywords
- carbon capture and storage
- density functional theory
- first-principles studies
- octahedral molecular sieve
- porous solid
EGS Disciplines
- Materials Science and Engineering