2021
Tuning the Conduction Band for Interfacial Electron Transfer: Dye-Sensitized Sn x Ti1–x O2 Photoanodes for Water Splitting
Spies J, Swierk J, Kelly H, Capobianco M, Regan K, Batista V, Brudvig G, Schmuttenmaer C. Tuning the Conduction Band for Interfacial Electron Transfer: Dye-Sensitized Sn x Ti1–x O2 Photoanodes for Water Splitting. ACS Applied Energy Materials 2021, 4: 4695-4703. DOI: 10.1021/acsaem.1c00305.Peer-Reviewed Original ResearchDFT calculationsAbsorption spectroscopyInterfacial electron transfer dynamicsUltrafast transient absorption spectroscopyInterfacial electron transferElectron transfer dynamicsUltrafast electron injectionConduction bandPeriodic DFT calculationsTransient absorption spectroscopyLinear absorption spectroscopyDye sensitizersWater splittingElectron transferTransfer dynamicsComposition of SnElectron acceptorAbsorption spectraElectron injectionD characterElectronic statesSpectroscopyPhotoanodeSnDye
2019
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
Oliboni R, Yan H, Fan H, Abraham B, Avenoso J, Galoppini E, Batista V, Gundlach L, Rego L. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal Of Physical Chemistry C 2019, 123: 12599-12607. DOI: 10.1021/acs.jpcc.9b02106.Peer-Reviewed Original ResearchVibronic effectsAbsorption spectraNonadiabatic quantum dynamics simulationsOptical gap decreasesUltrafast transient absorption spectroscopyUltrafast interfacial electron transferQuantum dynamics simulationsEnergy modesTransient absorption spectroscopyTransient absorption spectraQuantum dynamicsBroadband spectroscopyElectron transferVelocity autocorrelation functionClassical trajectoriesExcited statesEnergy shiftGap decreasesWide-band limitS1 stateElectronic populationAbsorption spectroscopyInterfacial electron transferCondon approximationNonequilibrium modes
2018
Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups
Jiang J, Spies J, Swierk J, Matula A, Regan K, Romano N, Brennan B, Crabtree R, Batista V, Schmuttenmaer C, Brudvig G. Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups. The Journal Of Physical Chemistry C 2018, 122: 13529-13539. DOI: 10.1021/acs.jpcc.7b12405.Peer-Reviewed Original ResearchMetal oxide surfacesDirect interfacial electron transferTime-resolved terahertzInterfacial electron transferOxide surfaceSemiconductor surfacesPhotoelectrochemical stabilitySnO2 substratePhotoelectrochemical cellsInjection yieldTransient spectroscopySurfaceAqueous photoelectrochemical cellDye photosensitizerIET dynamicsTerahertzElectron transferSeries of linkersDirect contactSpectroscopyAbsorption spectroscopyTransferTransient absorption spectroscopyOverall length
2017
Interfacial Electron Transfer Followed by Photooxidation in N , N -Bis( p -anisole)aminopyridine–Aluminum(III) Porphyrin–Titanium(IV) Oxide Self-Assembled Photoanodes
Lim G, Hedström S, Jung K, Smith P, Batista V, D’Souza F, van der Est A, Poddutoori P. Interfacial Electron Transfer Followed by Photooxidation in N , N -Bis( p -anisole)aminopyridine–Aluminum(III) Porphyrin–Titanium(IV) Oxide Self-Assembled Photoanodes. The Journal Of Physical Chemistry C 2017, 121: 14484-14497. DOI: 10.1021/acs.jpcc.7b04197.Peer-Reviewed Original Research
2016
High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications
Jiang J, Swierk J, Materna K, Hedström S, Lee S, Crabtree R, Schmuttenmaer C, Batista V, Brudvig G. High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications. The Journal Of Physical Chemistry C 2016, 120: 28971-28982. DOI: 10.1021/acs.jpcc.6b10350.Peer-Reviewed Original ResearchMetal oxide surfacesTiO2 surfaceTerahertz measurementsPhotoelectrochemical applicationsWater-splitting dye-sensitized photoelectrochemical cellsPhotoelectrochemical cellsOxide surfaceSnO2WS-DSPECsInterfacial electron transferDye-sensitized photoelectrochemical cellsSurfaceHigh potentialCharge recombination kineticsComputational modelingAbsorption spectroscopy
2015
Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study
Li C, Koenigsmann C, Ding W, Rudshteyn B, Yang KR, Regan KP, Konezny SJ, Batista VS, Brudvig GW, Schmuttenmaer CA, Kim JH. Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study. Journal Of The American Chemical Society 2015, 137: 1520-1529. PMID: 25563343, DOI: 10.1021/ja5111078.Peer-Reviewed Original ResearchPhotoelectrochemical performanceInterfacial electron transferTimes higher photocatalytic activityElectron injection dynamicsMK-2 dyeStrong covalent interactionHigher photocatalytic activityOverall cell efficiencyElectron transferCovalent interactionsCrystalline nanoparticlesMethyl orangePhotocatalytic activityTime-resolved THz spectroscopyComputational studyCrystalline structureSurface areaNanoparticlesInjection dynamicsSurface atomsPhotochemical performanceDyeSurface energyMK-2Fundamental insightsInterfacial electron transfer in photoanodes based on phosphorus( v ) porphyrin sensitizers co-deposited on SnO 2 with the Ir(III)Cp* water oxidation precatalyst
Poddutoori P, Thomsen J, Milot R, Sheehan S, Negre C, Garapati V, Schmuttenmaer C, Batista V, Brudvig G, van der Est A. Interfacial electron transfer in photoanodes based on phosphorus( v ) porphyrin sensitizers co-deposited on SnO 2 with the Ir(III)Cp* water oxidation precatalyst. Journal Of Materials Chemistry A 2015, 3: 3868-3879. DOI: 10.1039/c4ta07018f.Peer-Reviewed Original ResearchInterfacial electron transferElectron paramagnetic resonanceQuantum dynamics simulationsElectron transferPhotoanode componentCatalytic water oxidationEfficient interfacial electron transferDynamics simulationsMetal oxide surfacesSolar cellsTime-resolved terahertz spectroscopy measurementsSteady-state fluorescenceTypes of porphyrinsTerahertz spectroscopy measurementsOxidation precatalystWater oxidationAxial coordinationChloride ligandsPorphyrin sensitizersOxidation stateCharge recombinationParamagnetic resonanceSnO 2Phosphorus porphyrinsSpectroscopy measurements
2014
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
Ding W, Negre C, Vogt L, Batista V. Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal Of Chemical Theory And Computation 2014, 10: 3393-3400. PMID: 26588307, DOI: 10.1021/ct5004687.Peer-Reviewed Original ResearchDye-sensitized solar cellsFrontier orbitalsDensity functional theoryInterfacial electron transferLow bias potentialNonequilibrium Green's function formalismMolecular assembliesElectron transferElectronic rectificationOrbital leadsFunctional theoryCharge transportFermi levelBias potentialSolar cellsOrbitalsSimple design principlesElectron densityTransport propertiesSuppress recombinationFunction formalismDesign principlesAsymmetric characterGreen's function formalismDominant contributionLinker 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
2013
Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance
Negre C, Milot R, Martini L, Ding W, Crabtree R, Schmuttenmaer C, Batista V. Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance. The Journal Of Physical Chemistry C 2013, 117: 24462-24470. DOI: 10.1021/jp408738b.Peer-Reviewed Original ResearchDye-sensitized solar cellsSingle-molecule conductanceElectron injection efficiencyZn-porphyrin dyeMolecule conductanceLinker moleculesHigh performance dye-sensitized solar cellsZn-porphyrin complexInterfacial electron transferEfficient electron transportInjection efficiencyMolecular conductanceAdsorbate complexesElectron transferMolecular linkersSame chromophoreTiO2 nanoparticlesSolar cellsDyeModular assemblyMoleculesSpectroscopySemiconductor interfaceLinkerElectron transport
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
Energy Research: Computational Challenges
Batista V. Energy Research: Computational Challenges. 2011 DOI: 10.1002/9781119951438.eibc0461.Peer-Reviewed Original ResearchElectron transferEarth abundant transition metal complexesTransition metal complexesInterfacial electron transferNovel photocatalytic materialsVisible light absorptionNanoporous TiO2 thin filmsMetal complexesManganese catalystsPhotocatalytic materialsPhotocatalytic mechanismTiO2 thin filmsLight absorptionSolar cellsRecent computational workSemiconductor materialsFuel productionThin filmsRenewable resourcesElectrochemistryOverall efficiencyCatalystSpectroscopyComputational workRecent advances
2010
Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Complexes
Jin S, Snoeberger R, Issac A, Stockwell D, Batista V, Lian T. Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Complexes. The Journal Of Physical Chemistry B 2010, 114: 14309-14319. PMID: 20225886, DOI: 10.1021/jp911662g.Peer-Reviewed Original ResearchInterfacial electron transferElectron transferAcceptor complexesSingle moleculesSingle-molecule conditionsSingle-molecule levelET ratesElectronic coupling strengthEnsemble average levelFluorescence lifetimeDonor–BridgeShort fluorescence lifetimeMolecular conformationMolecule levelMolecule conditionsDifferent moleculesMoleculesFluorescence decayComplexesSulforhodamine BConformationComplete samplingSRHBComputational modelingTransferWater -stable, hydroxamate anchors for functionalization of TiO 2 surfaces with ultrafast interfacial electron transfer
McNamara W, Milot R, Song H, Snoeberger R, Batista V, Schmuttenmaer C, Brudvig G, Crabtree R. Water -stable, hydroxamate anchors for functionalization of TiO 2 surfaces with ultrafast interfacial electron transfer. Energy & Environmental Science 2010, 3: 917-923. DOI: 10.1039/c001065k.Peer-Reviewed Original ResearchInterfacial electron transferUltrafast interfacial electron transferTiO2 nanoparticlesSolar energy conversionElectron transferPhotocatalytic cellsNanoparticlesOrganic dyesTiO 2 surfaceMetal oxidesEnergy conversionElectron injectionConduction bandTHz spectroscopyAqueous conditionsTiO2Transition metal complexesNeutral pHFunctionalizationMetal complexesCarboxylate anchorStrong bindingStable moleculesOxideCarboxylic acids
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 propertiesSynergistic effect between anatase and rutile TiO 2 nanoparticles in dye -sensitized solar cells
Li G, Richter CP, Milot RL, Cai L, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Synergistic effect between anatase and rutile TiO 2 nanoparticles in dye -sensitized solar cells. Dalton Transactions 2009, 0: 10078-10085. PMID: 19904436, DOI: 10.1039/b908686b.Peer-Reviewed Original ResearchDye-sensitized solar cellsAnatase nanoparticlesOverall solar conversion efficiencyPowder X-ray diffractionSynergistic effectInterfacial electron transferSolar cellsTiO 2 nanoparticlesAddition of rutileX-ray diffractionSolar conversion efficiencyPhoto-excited electronsTime-resolved terahertz spectroscopyElectron transferScanning electron microscopyDSSC efficiencyOrganic contaminantsHeterogeneous photocatalysisLight harvestingPhotocatalytic activityRutile nanoparticlesTiCl4 treatmentNanoparticlesTiO2 nanocompositesAnataseInterfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
Jakubikova E, Snoeberger R, Batista V, Martin R, Batista E. Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes. The Journal Of Physical Chemistry A 2009, 113: 12532-12540. PMID: 19594155, DOI: 10.1021/jp903966n.Peer-Reviewed Original ResearchConceptsInterfacial electron transferElectronic excitationBidentate modeElectron transferDye-sensitized solar cellsElectronic statesConventional dye-sensitized solar cellsDensity functional theory calculationsVisible-light photoexcitationSolar cellsStable covalent bondsElectron transfer mechanismInterfacial electron-transfer mechanismVisible light excitationFunctional theory calculationsQuantum dynamics simulationsExcited electronic statesPolypyridine complexesPhosphonate linkersAdsorbate moleculesCovalent bondsIET efficiencyTiO2 surfaceTime scalesTheory calculations
2008
Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes
McNamara WR, Snoeberger RC, Li G, Schleicher JM, Cady CW, Poyatos M, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes. Journal Of The American Chemical Society 2008, 130: 14329-14338. PMID: 18831585, DOI: 10.1021/ja805498w.Peer-Reviewed Original ResearchMeSH KeywordsComputer SimulationElectron Spin Resonance SpectroscopyElectronsHydroxybutyratesLightManganeseMembranes, ArtificialModels, ChemicalModels, MolecularMolecular StructureNanoparticlesOrganometallic CompoundsOxidation-ReductionParticle SizePentanonesPhotochemistryPorosityPyridinesSensitivity and SpecificitySpectrophotometry, UltravioletSurface PropertiesTime FactorsTitaniumWaterConceptsInterfacial electron injectionTiO2 nanoparticlesRobust functionalizationTransition metal ionsVisible light sensitizationElectron injectionInterfacial electron transferColloidal thin filmsTerpy complexesPhotocatalytic complexesOxidation chemistryEffective catalystCoupling reactionElectron transferNanoparticlesVariety of scaffoldsComplex of caPhotovoltaic devicesFunctionalizationSubpicosecond time scaleAqueous suspensionOxidative conditionsThin filmsComplexesTransient measurements
2007
Ultrafast Photooxidation of Mn(II)−Terpyridine Complexes Covalently Attached to TiO2 Nanoparticles
Abuabara S, Cady C, Baxter J, Schmuttenmaer C, Crabtree R, Brudvig G, Batista V. Ultrafast Photooxidation of Mn(II)−Terpyridine Complexes Covalently Attached to TiO2 Nanoparticles. The Journal Of Physical Chemistry C 2007, 111: 11982-11990. DOI: 10.1021/jp072380h.Peer-Reviewed Original ResearchInterfacial electron transferTiO2 nanoparticlesColloidal thin filmsVisible light sensitizationElectron transferTime-resolved measurementsSurface modificationNanoparticlesThin filmsTiO2 surfaceAqueous suspensionTransient measurementsEPR signalPhotoexcitationMeasurementsComputational simulationsFilmsFSSpectroscopyComplexesPhotooxidationTransferSurfaceSignals