Density functional theory study of a two-atom active site transition-metal/iridium electrocatalyst for ammonia synthesis
Wei Song, Zhe Fu, Xiao Liu, Yongliang Guo, Chaozheng He, Ling Fu
Abstract
In this study, the key findings are that the para doped Mn 2 @Ir(100) catalyst affords excellent NH 3 selectivity and NRR activity with an extremely low free energy barrier of 0.36 eV.
Topics & Concepts
IridiumElectrocatalystCatalysisDensity functional theoryTransition metalAmmoniaSelectivityInorganic chemistryAtom (system on chip)ChemistryActive siteAmmonia productionMetalElectrochemistryPhysical chemistryComputational chemistryOrganic chemistryElectrodeEmbedded systemComputer scienceAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesCaching and Content Delivery