Ruthenium single-atom catalysis for electrocatalytic nitrogen reduction unveiled by grand canonical density functional theory
Yujin Ji, Yifan Li, Yifan Li, Huilong Dong, Lifeng Ding, Youyong Li, Youyong Li
Abstract
Grand canonical density functional theory calculations reveal that the Ru–N4 motif is the superior catalytic site for eNRR rather than the Ru–N3 motif.
Topics & Concepts
Density functional theoryRutheniumCatalysisNitrogenNitrogen atomChemistryNon canonicalAtom (system on chip)Motif (music)Computational chemistryOrganic chemistryPhysicsBiologyComputer scienceCell biologyAcousticsGroup (periodic table)Embedded systemAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionCatalytic Processes in Materials Science