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Title: The effect of topology in Lewis pair functionalized metal organic frameworks on CO 2 adsorption and hydrogenation

Abstract

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO 2 capture from flue gas and catalytic conversion of CO 2 to valuable chemicals.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Department of Chemical & Petroleum Engineering, University of Pittsburgh, Pittsburgh, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1464298
Grant/Contract Number:  
SC0004484; SC0018331
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Catalysis Science and Technology
Additional Journal Information:
Journal Name: Catalysis Science and Technology Journal Volume: 8 Journal Issue: 18; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Ye, Jingyun, Li, Lin, and Johnson, J. Karl. The effect of topology in Lewis pair functionalized metal organic frameworks on CO 2 adsorption and hydrogenation. United Kingdom: N. p., 2018. Web. doi:10.1039/C8CY01018H.
Ye, Jingyun, Li, Lin, & Johnson, J. Karl. The effect of topology in Lewis pair functionalized metal organic frameworks on CO 2 adsorption and hydrogenation. United Kingdom. doi:10.1039/C8CY01018H.
Ye, Jingyun, Li, Lin, and Johnson, J. Karl. Mon . "The effect of topology in Lewis pair functionalized metal organic frameworks on CO 2 adsorption and hydrogenation". United Kingdom. doi:10.1039/C8CY01018H.
@article{osti_1464298,
title = {The effect of topology in Lewis pair functionalized metal organic frameworks on CO 2 adsorption and hydrogenation},
author = {Ye, Jingyun and Li, Lin and Johnson, J. Karl},
abstractNote = {We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO 2 capture from flue gas and catalytic conversion of CO 2 to valuable chemicals.},
doi = {10.1039/C8CY01018H},
journal = {Catalysis Science and Technology},
number = 18,
volume = 8,
place = {United Kingdom},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CY01018H

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Cited by: 3 works
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