Deciphering the Selectivity of the Electrochemical CO2 Reduction to CO by a Cobalt Porphyrin Catalyst in Neutral Aqueous Solution: Insights from DFT Calculations

Deciphering the Selectivity of the Electrochemical CO2 Reduction to CO by a Cobalt Porphyrin Catalyst in Neutral Aqueous Solution: Insights from DFT Calculations

Abstract Density functional theory (DFT) calculations were conducted to investigate the cobalt porphyrin‐catalyzed electro‐reduction of CO2 to CO in an aqueous solution. The results suggest that CoII−porphyrin (CoII−L) undertakes a ligand‐based reduction to generate the active species CoII−L⋅−, wher...

Full description

Bibliographic Details
Main Authors: Yu‐Chen Cao, Le‐Le Shi, Dr. Man Li, Prof. Dr. Bo You, Prof. Dr. Rong‐Zhen Liao
Format: Article
Language:English
Published: Wiley-VCH 2023-02-01
Series:ChemistryOpen
Subjects:
CO2 reduction
cobalt-porphyrin
density functional calculations
reaction mechanisms
selectivity
Online Access:https://doi.org/10.1002/open.202200254

Internet

https://doi.org/10.1002/open.202200254

Similar Items