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

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

doi:10.1017/s0885715619000010

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

Journal Article · Wed Mar 06 23:00:00 EST 2019 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715619000010· OSTI ID:1598175

Lawson, Matthew ^[1]; Horn, Jarod ^[2]; Wong-Ng, Winnie ^[2]; Espinal, Laura ^[2]; Lapidus, Saul H. ^[3]; Giang Nguyen, Huong ^[2]; Meng, Yongtao ^[4]; Suib, Steven L. ^[5]; ^[6]; Li, Lan ^[7]

Boise State Univ., ID (United States); Univ of Connecticut
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Illinois Inst. of Technology, Chicago, IL (United States)
North Central College, Naperville, IL (United States)
North Central College, Naperville, IL (United States); Univ. of Connecticut, Storrs, CT (United States)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Boise State Univ., ID (United States); Center for Advanced Energy Studies, Idaho Falls, ID (United States)

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. Furthermore, 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Connecticut, Storrs, CT (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: FG02-86ER13622; AC07-05ID14517

OSTI ID:: 1598175

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 1 Vol. 34; ISSN 0885-7156

Publisher:: Cambridge University PressCopyright Statement

Country of Publication:: United States

Language:: English

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

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