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This content will become publicly available on August 13, 2019

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

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:
Grant/Contract Number:
SC0004484; SC0018331
Type:
Publisher's Accepted Manuscript
Journal Name:
Catalysis Science & Technology
Additional Journal Information:
Journal Volume: 8; Journal Issue: 18; Related Information: CHORUS Timestamp: 2018-09-17 11:15:02; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1464298