Understanding the role of axial O in CO<sub>2</sub> electroreduction on NiN<sub>4</sub> single-atom catalysts <i>via</i> simulations in realistic electrochemical environment
Xu Hu, Sai Yao, Letian Chen, Xu Zhang, Menggai Jiao, Zhengyu Lu, Zhen Zhou
Abstract
By using the explicit solvent model, we demonstrated that the axial O atom could enhance the catalytic performance of NiN 4 single-atom catalysts by facilitating CO 2 activation with enhanced electron transfer and stabilizing effect.
Topics & Concepts
CatalysisElectrochemistryHomogeneousAtom (system on chip)MoietyRedoxMaterials scienceGrapheneOxygen reduction reactionWork (physics)Oxygen atomChemical physicsChemistryNanotechnologyChemical engineeringPhysical chemistryInorganic chemistryElectrodeThermodynamicsComputer scienceMoleculeOrganic chemistryPhysicsEngineeringEmbedded systemCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionIonic liquids properties and applications