Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Carbon Capture and Storage Properties of Porous Octahedral Molecular Sieve



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


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.
Powder Diffraction


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


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], (Accessed June 15, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created March 6, 2019, Updated October 12, 2021