Carbon Capture and Storage Properties of Porous Octahedral Molecular Sieve

Published

March 7, 2019

Author(s)

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

Abstract

Based on the experimentally determined framework structure of porous MnO2 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 CO2 and OMS-5. We quantified the formation energy of one CO2 / unit tunnel and two CO2 / unit tunnel, and projected the electronic density of states on the OMS-5 framework, CO2 molecules, and Na+ cations to reveal their individual contributions and bonding nature. Partial charge densities were also calculated to investigate CO2 adsorption behavior in the OMS-5. Our studies predict the initial stage and driving force for the adsorption of CO2 in the OMS-5, guiding the OMS material design for carbon capture and storage applications.

Citation

Powder Diffraction

Volume

34

Issue

1

Pub Type

Journals

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Keywords

Octahedral Molecular Sieve (OMS), NaxMnO2 (OMS-5), Carbon capture and storage, CO2 adsorption behavior

Citation

Lawson, M. , Horn, J. , Wong-Ng, W. , Espinal, L. , Nguyen, H. , Kaduk, J. , Lapidus, S. , Meng, Y. , Suib, S. and Li, L. (2019), Carbon Capture and Storage Properties of Porous Octahedral Molecular Sieve, Powder Diffraction, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=926816 (Accessed November 23, 2024)