The electrochemical carbon dioxide reduction reaction to syngas with controlled CO/H
2
ratios has been studied on Pd-based bimetallic hydrides using a combination of in situ characterization and density functional theory calculations. When compared with pure Pd hydride, the bimetallic Pd hydride formation occurs at more negative potentials for Pd-Ag, Pd-Cu, and Pd-Ni. Theoretical calculations show that the choice of the second metal has a more significant effect on the adsorption strength of *H than *HOCO, with the free energies between these two key intermediates (i.e., ΔG(*H)–ΔG(*HOCO)) correlating well with the carbon dioxide reduction reaction activity and selectivity observed in the experiments, and thus can be used as a descriptor to search for other bimetallic catalysts. The results also demonstrate the possibility of alloying Pd with non-precious transition metals to promote the electrochemical conversion of CO
2
to syngas.
In
this study, the experimentally measured hydrogen evolution reaction
exchange current densities for metal monolayer-modified transition
metal carbides (TMCs) are correlated with density functional theory
calculations of adsorbed hydrogen and hydroxyl binding energies. The
correlation reveals a volcano relationship in alkaline electrolytes,
while the hydroxyl binding energy does not appear to show a strong
correlation. These results should provide guidance for further improving
the electrocatalytic activity of metal-modified TMCs in an alkaline
environment.
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