CO <sub>2</sub> or Carbonates – What is the Active Species in Electrochemical CO <sub>2</sub> Reduction over Fe‐Porphyrin?

نویسندگان

چکیده

CO2 reduction is typically performed at neutral pH. Under these conditions in equilibrium with H2CO3, HCO3− and CO32−. However, despite their presence so far most studies solely focus on the contribution of while carbonate species as alternative reactants are generally neglected. Using density functional theory (DFT) modelling we explore possible to overall activity for a Fe porphyrin model catalyst. Considering only reaction Gibbs free energies, find carbonic acid (H2CO3), bicarbonate (HCO3−) be equally likely. owing very high activation barrier initial adsorption onto catalyst, found several orders magnitude faster. These data used pH dependence rates different reactants. results confirm that likely independent reactor setup.

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ژورنال

عنوان ژورنال: Chemcatchem

سال: 2023

ISSN: ['1867-3899', '1867-3880']

DOI: https://doi.org/10.1002/cctc.202201671