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First-principles study of carbon capture and storage properties of porous MnO2 octahedral molecular sieve OMS-5

Published online by Cambridge University Press:  07 March 2019

Matthew Lawson
Affiliation:
Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83706
Jarod Horn
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Winnie Wong-Ng
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Laura Espinal
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Saul H. Lapidus
Affiliation:
Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
Huong Giang Nguyen
Affiliation:
Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Yongtao Meng
Affiliation:
Department of Physics, North Central College, Naperville, Illinois 60540
Steven L. Suib
Affiliation:
Department of Physics, North Central College, Naperville, Illinois 60540 Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269
James A. Kaduk
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439
Lan Li*
Affiliation:
Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83706 Center for Advanced Energy Studies, Idaho Falls, Idaho 83401
*
a)Author to whom correspondence should be addressed. Electronic mail: lanli@boisestate.edu

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.

Type
Technical Article
Copyright
Copyright © International Centre for Diffraction Data 2019 

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