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Title: Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst

Two calculated structures of the [Fe 4 N(CO)12] 3− CO 2 reduction electrocatalyst in its twice reduced state connected by a CO dissociation pathway are studied.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ;  [1] ;  [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Chemistry, University of California, Davis, USA
Publication Date:
Grant/Contract Number:
SC0016395
Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 9; Journal Issue: 10; Related Information: CHORUS Timestamp: 2018-03-07 12:22:16; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1419814