Theoretical Investigation of the Potential-Dependent CO Adsorption on Copper Electrodes

Despite the importance of CO adsorption in many electrocatalytic reaction mechanisms, there has been little investigation of the dependence of the free energy of CO adsorption on the applied potential. Herein, we report on the potential-dependent adsorption of CO on Cu electrodes using a grand-canonical density functional theory approach. We demonstrate that, within the working potential range of electrocatalytic CO