Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction
Hongyan Li, Zhifeng Zhao, Qinghai Cai, Lichang Yin, Jingxiang Zhao
Abstract
By means of comprehensive density functional theory computations, the FeRh dimer embedded in N-doped graphene was screened as a quite promising electrocatalyst with dual-atom centered sites for ammonia synthesis from N<sub>2</sub> fixation.
Topics & Concepts
GrapheneElectrocatalystDensity functional theoryTransition metalMaterials scienceDopingDimerDual (grammatical number)NitrogenAtom (system on chip)NanotechnologyInorganic chemistryChemical physicsComputational chemistryElectrochemistryPhysical chemistryChemistryCatalysisElectrodeOptoelectronicsComputer scienceOrganic chemistryArtEmbedded systemLiteratureAmmonia Synthesis and Nitrogen ReductionCaching and Content DeliveryAdvanced Photocatalysis Techniques