Computational screening of single-atom alloys TM@Ru(0001) for enhanced electrochemical nitrogen reduction reaction
Gurpreet Kour, Xin Mao, Aijun Du
Abstract
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.
Topics & Concepts
NitrogenElectrochemistryLimitingReduction (mathematics)Atom (system on chip)CatalysisNitrogen atomMaterials scienceDensity functional theoryChemistryPhysical chemistryComputational chemistryElectrodeRing (chemistry)Organic chemistryMechanical engineeringGeometryBiochemistryEmbedded systemComputer scienceMathematicsEngineeringAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionNanomaterials for catalytic reactions