Origin of the N-coordinated single-atom Ni sites in heterogeneous electrocatalysts for CO<sub>2</sub> reduction reaction
Yu Wang, Liming You, Kun Zhou
Abstract
A constant-potential first-principles and microkinetic model is developed to uncover the nature of heterogeneous Ni–N–C catalysts. It highlights the crucial role of a pyrrolic-type NiN 4 moiety in electrochemical CO 2 reduction.
Topics & Concepts
ElectrochemistryMoietyCatalysisReduction (mathematics)ChemistryRedoxAtom (system on chip)Combinatorial chemistryInorganic chemistryStereochemistryPhysical chemistryElectrodeComputer scienceOrganic chemistryEmbedded systemMathematicsGeometryCO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy Conversion