Electron-Rich Subnanometer Cu Clusters Facilitate CO–CO Coupling in CO <sub>2</sub> Electroreduction
Jinze Zhu, Jia-Lan Chen, Xin-Ze Qi, Jianwen Zhao, Xuechun Jiang, Wei-Xue Li, Jin-Xun Liu
Abstract
species dominate under operating conditions because of their high population and favorable kinetics. Our findings highlight the critical roles of the electronic structure and cluster geometry in mediating electron transfer and intermediate stabilization, yielding transferable design rules to enhance valuable-product formation across electrocatalytic platforms.
Topics & Concepts
ChemistryChemical physicsCluster (spacecraft)Density functional theoryFormateElectronic structureMetastabilityElectrochemistryCoupling (piping)Electron transferPopulationComputational chemistryReactivity (psychology)AdsorptionMonte Carlo methodOrbital overlapAb initio quantum chemistry methodsElementary chargeElectrocatalystNatural bond orbitalMolecular dynamicsCatalysisGold clusterCharge (physics)Hubbard modelMolecular orbitalMolecular physicsElectronAb initioElectronic effectNanostructureMoleculeCopperCrystallographyElectrostaticsCrystal structureNanotechnologyChemical bondCO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy Conversion