Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Konezny S, Doherty M, Luca O, Crabtree R, Soloveichik G, Batista V. Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes. The Journal Of Physical Chemistry C 2012, 116: 6349-6356. DOI: 10.1021/jp300485t.Peer-Reviewed Original ResearchTransition metal complexesRedox potentialActive transition metal complexesThird-row transition metal complexesCyclic voltammetry measurementsDensity functional theoryNew electrocatalystsRedox propertiesRedox coupleVoltammetry measurementsWorking electrodesElectrochemical measurementsNonaqueous solventsCatalytic mechanismFunctional theorySolventComplexesInternal referenceQuantitative theoretical predictionTypical experimental errorsExperimental conditionsElectrocatalystsElectrolyteElectrodeExperimental errorBioinspired High-Potential Porphyrin Photoanodes
Moore G, Konezny S, Song H, Milot R, Blakemore J, Lee M, Batista V, Schmuttenmaer C, Crabtree R, Brudvig G. Bioinspired High-Potential Porphyrin Photoanodes. The Journal Of Physical Chemistry C 2012, 116: 4892-4902. DOI: 10.1021/jp210096m.Peer-Reviewed Original ResearchPorphyrin radical cationRadical cationPhotoelectrochemical cellsReduction potentialDye-sensitized solar cellsElectrochemical reduction potentialsMetal oxide surfacesRedox coupleAppropriate energeticsElectron mediatorOxidation powerSpectroscopic studiesPhotoelectrochemical measurementsSnO2 nanoparticlesBare anodeVisible regionTerahertz spectroscopic studyReaction centersCationsSolar cellsPhotoanodeAnodeNatural counterpartsConduction bandSensitizers