Rearranging spin electrons by axial-ligand-induced hybridization state transition to boost the activity of nickel single-atom-catalysts for electrochemical CO <sub>2</sub> reduction
Mingxia Peng, Kai Huang, Xuejiao Hu, Andrea Zitolo, Honglai Liu, Cheng Lian, Jingkun Li
Abstract
A Cl axial ligand breaks the D 4h symmetry of Ni–N 4 , inducing Ni orbital hybridization and spin rearrangement. The Ni magnetic moment and d-band center spin difference are universal descriptors for the eCO 2 RR to CO on Ni–N 4 with various axial ligands.
Topics & Concepts
CatalysisElectrochemistryNickelAtom (system on chip)SelectivityChemistryLigand (biochemistry)Spin statesElectronTransition metalRedoxReduction (mathematics)Inorganic chemistryPhotochemistryCrystallographyPhysical chemistryElectrodePhysicsOrganic chemistryBiochemistryQuantum mechanicsEmbedded systemGeometryComputer scienceReceptorMathematicsCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionMolecular Junctions and Nanostructures