2018
Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy
Vanselous H, Videla P, Batista V, Petersen P. Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy. The Journal Of Physical Chemistry C 2018, 122: 26018-26031. DOI: 10.1021/acs.jpcc.8b08423.Peer-Reviewed Original ResearchTwo-dimensional sum frequency generation spectroscopySum frequency generation spectroscopyFrequency generation spectroscopyTiO2 surfaceGeneration spectroscopySingle-crystalline TiO2 surfacesCO2 reduction catalystsSelective catalytic performanceDifferent TiO2 surfacesVibrational relaxation pathwaysVibrational relaxation dynamicsAb initio simulationsComplex electronic structureMolecular catalystsCross-peak patternsReduction catalystSolvation environmentCatalytic performanceRhenium catalystsTiO2 electrodeCarbonyl modesCatalystInitio simulationsElectronic structureRelaxation pathways
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