2016
Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor
Materna K, Rudshteyn B, Brennan B, Kane M, Bloomfield A, Huang D, Shopov D, Batista V, Crabtree R, Brudvig G. Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor. ACS Catalysis 2016, 6: 5371-5377. DOI: 10.1021/acscatal.6b01101.Peer-Reviewed Original ResearchIridium Water Oxidation CatalystsMetal oxide semiconductor surfacesWater oxidation catalystsExperimental IR spectraOxide semiconductor surfaceWater oxidationHeterogenized catalystTurnover frequencyIR spectraSilatrane precursorCovalent attachmentFunctional groupsTurnover numberM KNO3CatalystSemiconductor surfacesPrecatalystOverpotentialCatalysisComputational modelingOxidationPrecursorsKNO3SpectraSurface
2014
Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates
Negre CF, Young KJ, Oviedo M, Allen LJ, Sánchez C, Jarzembska KN, Benedict JB, Crabtree RH, Coppens P, Brudvig GW, Batista VS. Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates. Journal Of The American Chemical Society 2014, 136: 16420-16429. PMID: 25337894, DOI: 10.1021/ja509270f.Peer-Reviewed Original ResearchOrganic adsorbatesVisible lightInterfacial charge transferQuantum dynamics simulationsEPR spectroscopyCharge transferPhotocathodic currentPhotoelectrochemical measurementsHole injectionCovalent attachmentCovalent bindingDynamics simulationsAdsorbatesNanocrystalsSurface statesThin layerAcetylacetonateNanoparticlesSpectroscopyElectrodeFirst timeTiO2FTOLinker Rectifiers for Covalent Attachment of Transition‐Metal Catalysts to Metal‐Oxide Surfaces
Ding W, Negre CF, Palma JL, Durrell AC, Allen LJ, Young KJ, Milot RL, Schmuttenmaer CA, Brudvig GW, Crabtree RH, Batista VS. Linker Rectifiers for Covalent Attachment of Transition‐Metal Catalysts to Metal‐Oxide Surfaces. ChemPhysChem 2014, 15: 1138-1147. PMID: 24668518, DOI: 10.1002/cphc.201400063.Peer-Reviewed Original ResearchInterfacial electron transferElectron transferWater oxidation catalystsTransition metal catalystsElectron transfer propertiesBack electron transferMetal oxide surfacesElectron paramagnetic resonanceAcetylacetonate groupTerpyridyl groupsElectrode surfaceOxidation catalystMolecular linkersElectron reactionsAmide bondTiO2 surfaceParamagnetic resonanceCovalent attachmentAmide linkageTerahertz spectroscopic measurementsSpectroscopic measurementsElectron injectionTransfer propertiesLinkerCatalyst
2012
Oxomanganese complexes for natural and artificial photosynthesis
Rivalta I, Brudvig GW, Batista VS. Oxomanganese complexes for natural and artificial photosynthesis. Current Opinion In Chemical Biology 2012, 16: 11-18. PMID: 22481113, PMCID: PMC3335890, DOI: 10.1016/j.cbpa.2012.03.003.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexOxomanganese complexesArtificial photosynthesisQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsArtificial photosynthetic devicesVisible-light photoexcitationInterfacial electron transferRecent X-ray dataX-ray crystallographyPhotosystem IIPhotosynthetic devicesMn catalystStructure/function relationsX-ray dataCarboxylate moietyElectron transferProton abstractionMn centersChromophoric linkersElectrostatic interactionsOEC structureCovalent attachmentS1 stateOxygen evolutionInexpensive materials
2011
Covalent Attachment of a Rhenium Bipyridyl CO2 Reduction Catalyst to Rutile TiO2
Anfuso C, Snoeberger R, Ricks A, Liu W, Xiao D, Batista V, Lian T. Covalent Attachment of a Rhenium Bipyridyl CO2 Reduction Catalyst to Rutile TiO2. Journal Of The American Chemical Society 2011, 133: 6922-6925. PMID: 21504161, DOI: 10.1021/ja2013664.Peer-Reviewed Original ResearchSum frequency generation spectroscopyCO2 reduction catalystsDensity functional theory calculationsFrequency generation spectroscopyFunctional theory calculationsReduction catalystCarboxylate groupsGeneration spectroscopyTheory calculationsCovalent attachmentLinkage motifsCovalent bindingCatalystCatalysisMoietySpectroscopySurfaceTiO2Complexes
2009
Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes
Rego L, da Silva R, Freire J, Snoeberger R, Batista V. Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes. The Journal Of Physical Chemistry C 2009, 114: 1317-1325. DOI: 10.1021/jp9094479.Peer-Reviewed Original ResearchVisible light sensitizationSurface complexesAb initio DFT molecular dynamics simulationsLight sensitizationDFT molecular dynamics simulationsTransient electronic excitationsInterfacial electron transferInterfacial electron injectionTiO2 anatase (101) surfaceMolecular dynamics simulationsTris complexesMolecular assembliesElectron transferAlq3 complexesElectronic excitationTiO2 surfaceCovalent attachmentDynamics simulationsElectron injectionPair recombinationComplexesHost substrateSignificant interestOligothiophenesDerivatizationReversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles
Li G, Sproviero EM, McNamara WR, Snoeberger RC, Crabtree RH, Brudvig GW, Batista VS. Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles. The Journal Of Physical Chemistry B 2009, 114: 14214-14222. PMID: 19924873, DOI: 10.1021/jp908925z.Peer-Reviewed Original ResearchPolynuclear transition metal complexesWater oxidation catalystsTransition metal complexesArtificial photosynthetic assembliesVisible-light photoexcitationInterfacial electron transferOxidation chemistryPhotosynthetic assembliesWater oxidationHomogeneous catalystsElectron transferEPR spectroscopyCharge separationManganese compoundsAmide bondCovalent attachmentVisible lightTiO2 nanoparticlesPhotocatalytic devicesNanoparticlesElectron scavengerInexpensive materialsElectron acceptorOxidative conditionsStructural properties