“Sabatier principle” of d electron number for describing the nitrogen reduction reaction performance of single-atom alloy catalysts
Tianyi Dai, Zhili Wang, Xingyou Lang, Qing Jiang
Abstract
A comprehensive theoretical study on Cu-based single-atom alloys reveals their inherent structure–activity relationship relevant to performance in NRR.
Topics & Concepts
Atom (system on chip)Nitrogen atomReduction (mathematics)CatalysisAlloyNitrogenRedoxMaterials scienceElectronChemistryAtomic physicsCrystallographyComputational chemistryMetallurgyPhysicsMathematicsComputer scienceQuantum mechanicsOrganic chemistryParallel computingGeometryGroup (periodic table)Ammonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions