Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO<sub>2</sub>: New Theoretical Insights from an Improved Electrochemical Model

D. Goodpaster, Jason; T. Bell, Alexis; Head‐Gordon, Martin

doi:10.1021/acs.jpclett.6b00358

Public

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

Published in The Journal of Physical Chemistry Letters • Apr 5, 2016

Authors:

Jason D. Goodpaster

Alexis T. Bell

Martin Head‐Gordon

Abstract

We have carried out a periodic Kohn-Sham density functional theory investigation of the pathways by which carbon-carbon bonds could be formed during the electrochemical reduction of CO2 on Cu(100) using a model that includes the effects of the electrochemical potential, solvent, and electrolyte. The...

Subject

Electrochemistry

Chemistry

Electrochemical potential

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