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

doi:10.1017/S0885715619000010

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

Micron School of Materials Science and Engineering

Boise State University
National Institute of Standards and Technology
Illinois Institute of Technology
North Central College
University of Connecticut
United States Department of Energy

Research output: Contribution to journal › Article › peer-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 language	American English
Pages (from-to)	13-20
Number of pages	8
Journal	Powder Diffraction
Volume	34
Issue number	1
DOIs	https://doi.org/10.1017/S0885715619000010
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

Access to Document

10.1017/S0885715619000010

Cite this

@article{8ff488c419ec4c10aeb85af31c3afbc5,

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

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.",

keywords = "carbon capture and storage, density functional theory, first-principles studies, octahedral molecular sieve, porous solid",

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

note = "Publisher Copyright: Copyright {\textcopyright} International Centre for Diffraction Data 2019 A.",

year = "2019",

month = mar,

doi = "10.1017/S0885715619000010",

language = "American English",

volume = "34",

pages = "13--20",

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TY - JOUR

T1 - First-Principles Study of Carbon Capture and Storage Properties of Porous MnO2 Octahedral Molecular Sieve OMS-5

AU - Lawson, Matthew

AU - Horn, Jarod

AU - Wong-Ng, Winnie

AU - Espinal, Laura

AU - Lapidus, Saul H.

AU - Giang Nguyen, Huong

AU - Meng, Yongtao

AU - Suib, Steven L.

AU - Kaduk, James A.

AU - Li, Lan

PY - 2019/3

Y1 - 2019/3

N2 - 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.

AB - 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.

KW - carbon capture and storage

KW - density functional theory

KW - first-principles studies

KW - octahedral molecular sieve

KW - porous solid

UR - https://www.scopus.com/pages/publications/85062654962

UR - https://scholarworks.boisestate.edu/mse_facpubs/424

U2 - 10.1017/S0885715619000010

DO - 10.1017/S0885715619000010

M3 - Article

SN - 0885-7156

VL - 34

SP - 13

EP - 20

JO - Powder Diffraction

JF - Powder Diffraction

IS - 1

ER -