Electronic structure analysis of electrochemical CO<sub>2</sub>reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands
Maxime Tarrago, Shengfa Ye, Frank Neese
Abstract
This computational study elucidates the role played by ligand non-innocence in CO 2 reduction on the basis of analyses of electronic structure evolution of highly efficient iron-tetraphenylporphyrin and ten other transition metal complexes, all bearing non-innocent ligands.
Topics & Concepts
TetraphenylporphyrinElectrochemistryBearing (navigation)Ligand (biochemistry)Transition metalCatalysisCombinatorial chemistryChemistryReduction (mathematics)Electronic structureMetalElectrocatalystRedoxPorphyrinNanotechnologyComputational chemistryMaterials sciencePhotochemistryInorganic chemistryComputer scienceOrganic chemistryPhysical chemistryElectrodeBiochemistryGeometryArtificial intelligenceMathematicsReceptorCO2 Reduction Techniques and CatalystsCarbon dioxide utilization in catalysisElectrocatalysts for Energy Conversion