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

The CO(2) reduction electrocatalyst [Fe(4)N(CO)(12)](–) (abbrev. 1(–)) reduces CO(2) to HCO(2)(–) in a two-electron, one-proton catalytic cycle. Here, we employ ab initio calculations to estimate the first two redox potentials of 1(–) and explore the pathway of a side reaction involving CO dissociat...

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Detalles Bibliográficos
Autores principales: Jang, Hyesu, Qiu, Yudong, Hutchings, Marshall E., Nguyen, Minh, Berben, Louise A., Wang, Lee-Ping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5912014/
https://www.ncbi.nlm.nih.gov/pubmed/29732050
http://dx.doi.org/10.1039/c7sc04342b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5912014/
https://www.ncbi.nlm.nih.gov/pubmed/29732050
http://dx.doi.org/10.1039/c7sc04342b

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