2024
BODIPY Chemisorbed on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications
Jayworth J, Decavoli C, Capobianco M, Menzel J, Adler S, Kocoj C, Freeze J, Crabtree R, Guo P, Batista V, Brudvig G. BODIPY Chemisorbed on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications. ACS Applied Materials & Interfaces 2024, 16: 14841-14851. PMID: 38488153, DOI: 10.1021/acsami.3c18827.Peer-Reviewed Original ResearchCarboxylic acid anchoring groupsAnchoring groupsElectron injectionSolar-driven water splittingTransient absorption spectroscopic studiesDye-sensitized photoelectrochemical cellsEfficiency of electron injectionSacrificial electron donorEfficient electron injectionElectron-hole recombinationAbsorption spectroscopic studiesBODIPY-based dyesWater splittingPhotoelectrochemical applicationsPhotoelectrochemical cellsSemiconducting photoelectrodesTiO2 surfacePhotoelectrochemical studiesPhotoexcited dyeSolar fuelsCharge transferMetal oxidesBinding modeCarboxylic acidsSpectroscopic studies
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
2014
Linker 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
2011
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization
Xiao D, Martini LA, Snoeberger RC, Crabtree RH, Batista VS. Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization. Journal Of The American Chemical Society 2011, 133: 9014-9022. PMID: 21553881, DOI: 10.1021/ja2020313.Peer-Reviewed Original ResearchDye-sensitized solar cellsSolar cellsDesign of sensitizersInterfacial electron injectionHomogeneous catalysisMolecular sensitizersTiO2 sensitizationLigand designSpectroscopic characterizationCoumarin dyesMolecular structureAqueous conditionsMolecular adsorbatesPhotoabsorption propertiesSolar lightMolecular frameworkRobust attachmentElectron injectionSensitization propertiesImproved sensitizationSynthesisSensitizersInverse design methodologyPractical applicationsCatalysis
2010
Water -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 interestOligothiophenesDerivatization
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
2003
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors
Rego L, Batista V. Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors. Journal Of The American Chemical Society 2003, 125: 7989-7997. PMID: 12823021, DOI: 10.1021/ja0346330.Peer-Reviewed Original ResearchInterfacial electron transferElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsAnatase crystalsElectron injection eventsInterfacial electron transfer dynamicsQuantum dynamics calculationsQuantum dynamics simulationsDynamics simulationsElectron transfer dynamicsSurface charge separationMolecular dynamics simulationsCarrier relaxationCharge delocalizationElectronic relaxationAdsorbate moleculesAnatase nanostructuresElectronic statesCharge separationVacuum conditionsSurface ionsTiO2 semiconductorElectron injectionPhotovoltaic devices