Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst

Author:

Jang Hyesu1234ORCID,Qiu Yudong1234ORCID,Hutchings Marshall E.1234,Nguyen Minh1234,Berben Louise A.1234ORCID,Wang Lee-Ping1234ORCID

Affiliation:

1. Department of Chemistry

2. University of California

3. Davis

4. USA

Abstract

Two calculated structures of the [Fe4N(CO)12]3− CO2 reduction electrocatalyst in its twice reduced state connected by a CO dissociation pathway are studied.

Funder

U.S. Department of Energy

American Chemical Society Petroleum Research Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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