2012
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 error
2009
Deposition of an oxomanganese water oxidation catalyst on TiO 2 nanoparticles : computational modeling, assembly and characterization
Li G, Sproviero E, Snoeberger R, Iguchi N, Blakemore J, Crabtree R, Brudvig G, Batista V. Deposition of an oxomanganese water oxidation catalyst on TiO 2 nanoparticles : computational modeling, assembly and characterization. Energy & Environmental Science 2009, 2: 230-238. DOI: 10.1039/b818708h.Peer-Reviewed Original ResearchWater oxidation catalystsOxidation catalystTiO2 nanoparticlesUV-visible spectroscopyTiO 2 nanoparticlesMixed valence stateAmorphous TiO2 nanoparticlesWater ligandsElectrochemical studiesElectrochemical measurementsEPR spectroscopySurface complexesMimic photosynthesisDirect adsorptionSitu synthesisTiO2 surfaceSuccessful attachmentEPR dataNanoparticlesCatalystSolar cellsSpectroscopyComputational modelingAdsorptionEPR