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
2005
Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
Abuabara S, Rego L, Batista V. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors. Journal Of The American Chemical Society 2005, 127: 18234-18242. PMID: 16366577, DOI: 10.1021/ja055185u.Peer-Reviewed Original ResearchInterfacial electron transferRoom-temperature thermal fluctuationsElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsThermal fluctuationsTransient electronic excitationsInterfacial electron transfer dynamicsSemiconductor materialsElectron transfer dynamicsCharge separation mechanismElectron acceptor statesCarrier diffusionAdditional relaxation pathwayCharge diffusionMolecular dynamics simulationsAnatase crystalsDynamic propagationTiO2 semiconductorElectronic excitationNuclear fluctuationsNonadiabatic transitionsDelocalized statesRelaxation pathwaysSeparation mechanism
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