ACS Central Science · 2017 · 66 citations · 67 references
Natural SciencesChemistryMaterials ScienceElectrochemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsCatalytic MaterialsDensity Functional TheoryElectrochemical Energy ConversionElectrode MaterialsMolecular Orbital TheoryDensity Functional Theory In CatalysisElectrochemical ReactionsElectrochemical ReductionExplicit Solvent ModelsHydrogen EvolutionHydrogen Evolution CatalystsHydrogen Evolution ReactionProton Transfer Reactions
product formation. On these single atom sites, the corresponding barrier scales more favorably with the CO binding energy than for 211 and 111 transition metal surfaces, in the direction of improved activity. Intermediates and transition states for the hydrogen evolution reaction were found to be less stable than those on transition metals, suggesting a higher selectivity for CO reduction. We present a rate volcano for the production of methane from CO. We identify promising candidates with high activity, stability, and selectivity for the reduction of CO. This work highlights the potential of these systems as improved electrocatalysts over pure transition metals for CO reduction.
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