First-Principles Study of Carbon Capture and Storage Properties of Porous MnO2 Octahedral Molecular Sieve OMS-5

Matthew Lawson, Jarod Horn, Winnie Wong-Ng, Laura Espinal, Saul H. Lapidus, Huong Giang Nguyen, Yongtao Meng, Steven L. Suib, James A. Kaduk, Lan Li

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 languageAmerican English
Pages (from-to)13-20
Number of pages8
JournalPowder Diffraction
Volume34
Issue number1
DOIs
StatePublished - Mar 2019

Keywords

  • carbon capture and storage
  • density functional theory
  • first-principles studies
  • octahedral molecular sieve
  • porous solid

EGS Disciplines

  • Materials Science and Engineering

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