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Updated: Apr 9, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key
Stephan N Steinmann1, Carine Michel1,2, Renate Schwiedernoch3
1Université de Lyon, Ecole Normale Supérieure de Lyon, Laboratoire de Chimie, 46 allee d'Italie, Lyon (France).
Abstract:
Our first principles simulations of the electrooxidation of formic acid over nickel identify the reorientation of the formate intermediate and the desorption of CO2 as the rate-limiting steps. Although they are not associated with an electron transfer, these barriers are strongly modified when the electrochemical potential is explicitly accounted for and when modeling the influence of the solvent. Hence, such a level of modeling is key to understand the kinetic limitations that penalize the reaction.
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