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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 Name: Chemical Science Journal Volume: 9 Journal Issue: 10; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1419814

Jang, Hyesu, Qiu, Yudong, Hutchings, Marshall E., Nguyen, Minh, Berben, Louise A., and Wang, Lee-Ping. Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst. United Kingdom: N. p., Web. doi:10.1039/C7SC04342B.
Jang, Hyesu, Qiu, Yudong, Hutchings, Marshall E., Nguyen, Minh, Berben, Louise A., & Wang, Lee-Ping. Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst. United Kingdom. doi:10.1039/C7SC04342B.
Jang, Hyesu, Qiu, Yudong, Hutchings, Marshall E., Nguyen, Minh, Berben, Louise A., and Wang, Lee-Ping. 2018. "Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst". United Kingdom. doi:10.1039/C7SC04342B.
@article{osti_1419814,
title = {Quantum chemical studies of redox properties and conformational changes of a four-center iron CO 2 reduction electrocatalyst},
author = {Jang, Hyesu and Qiu, Yudong and Hutchings, Marshall E. and Nguyen, Minh and Berben, Louise A. and Wang, Lee-Ping},
abstractNote = {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.},
doi = {10.1039/C7SC04342B},
journal = {Chemical Science},
number = 10,
volume = 9,
place = {United Kingdom},
year = {2018},
month = {1}
}

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