Publication | Open Access
Computational screening of single-atom alloys TM@Ru(0001) for enhanced electrochemical nitrogen reduction reaction
52
Citations
83
References
2022
Year
EngineeringDensity Functional ModellingChemistryTheoretical ElectrochemistryChemical EngineeringNitrogen Reduction ActivityElectrode Reaction MechanismMaterials ScienceMaterials EngineeringComputational ScreeningCatalytic MaterialSurface ElectrochemistryCatalysisHydrogenSingle Atom AlloysElectrochemistryOxygen Reduction ReactionAlloy DesignSingle-atom CatalystAlloy Phase
Single atom alloys (SAAs) based on TM doped Ru(0001) were investigated for their nitrogen reduction activity using density functional modelling. V@Ru(0001) was found to exhibit a low negative limiting potential and the TOF of the V@Ru(0001) catalyst was shown to be high.
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