Abstract
We used density functional theory to investigate the electrochemical CO2 reduction and competing hydrogen evolution reaction on model Au, Ag, Cu, Ir, Ni, Pd, Pt, and Rh nanoparticles. On the coinage metal, the free energy of adsorbed COOH, CO, and H intermediates generally becomes more favorable with decreasing particle size. This pattern was also observed on all transition metals with the binding of the intermediates observed to be stronger on almost all of these metals. Comparative studies of the reaction profile reveal that H2 evolution is the first reaction to be energetically allowed at zero applied bias.
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Alfonso, D.R., Kauffman, D.R. Assessment of trends in the electrochemical CO2 reduction and H2 evolution reactions on metal nanoparticles. MRS Communications 7, 601–606 (2017). https://doi.org/10.1557/mrc.2017.67
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DOI: https://doi.org/10.1557/mrc.2017.67