2023
Binding and Orientation of Carbamate Pesticides on Silica Surfaces
Bromley L, Videla P, Cartagena-Brigantty J, Batista V, Velarde L. Binding and Orientation of Carbamate Pesticides on Silica Surfaces. The Journal Of Physical Chemistry C 2023, 127: 8399-8410. DOI: 10.1021/acs.jpcc.3c02312.Peer-Reviewed Original ResearchSilica surfaceCarbamate pesticidesVibrational sum frequency generation spectroscopySum frequency generation spectroscopyHydrogen-bonding interactionsFrequency generation spectroscopyHydrophilic silica surfaceAdsorption of carbarylCharacterization of interactionsAerosol interfacesSurface silanolsGeneration spectroscopyCarbaryl moleculeSurface water contaminantsCarbamate groupSilica/air interfaceWater contaminantsAromatic ringPotential degradation mechanismsEnvironmental relevanceDegradation mechanismSpecific interactionsMineral particlesAtomistic simulationsPesticides
2018
Atmospheric β‑Caryophyllene-Derived Ozonolysis Products at Interfaces
Bé A, Chase H, Liu Y, Upshur M, Zhang Y, Tuladhar A, Chase Z, Bellcross A, Wang H, Wang Z, Batista V, Martin S, Thomson R, Geiger F. Atmospheric β‑Caryophyllene-Derived Ozonolysis Products at Interfaces. ACS Earth And Space Chemistry 2018, 3: 158-169. DOI: 10.1021/acsearthspacechem.8b00156.Peer-Reviewed Original ResearchΒ-caryophyllene oxidation productsSecondary organic materialOxidation productsVibrational sum frequency generation spectroscopyΒ-caryophyllene aldehydeSum frequency generation spectroscopyDensity functional theory calculationsSurface vibrational spectraFrequency generation spectroscopyGas-phase moleculesSame oxidation productsFunctional theory calculationsSurface tension depressionCaryophyllonic acidOrganic synthesisSOA particlesSFG spectroscopyPolar moietiesOzonolysis productsGeneration spectroscopyAerosol synthesisTheory calculationsVibrational spectraQuartz surfaceChemical originDopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals
Ge A, Videla P, Rudshteyn B, Liu Q, Batista V, Lian T. Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals. The Journal Of Physical Chemistry C 2018, 122: 13944-13952. DOI: 10.1021/acs.jpcc.8b01123.Peer-Reviewed Original ResearchDensity functional theorySFG responseVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsFrequency generation spectroscopySrTiO3 single crystalsSTO surfaceReduction catalystDFT calculationsSFG resultsGeneration spectroscopySingle crystalsMolecular probesElectronic structureFunctional theoryCl atomsMetallic natureConduction bandSubstrateSurfaceCrystalsCatalystSpectroscopyFac
2017
Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling
Ge A, Videla P, Lee G, Rudshteyn B, Song J, Kubiak C, Batista V, Lian T. Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling. The Journal Of Physical Chemistry C 2017, 121: 18674-18682. DOI: 10.1021/acs.jpcc.7b05563.Peer-Reviewed Original ResearchSelf-assembled monolayersElectrolyte interfaceMolecular dynamics simulationsHelmholtz layerElectrochemical double-layer structureVibrational Stark effect spectroscopyElectrode/electrolyte interfaceVibrational sum frequency generation spectroscopySum frequency generation spectroscopyDensity functional theory calculationsDynamics simulationsAqueous electrolyte interfaceDirect spectroscopic methodFrequency generation spectroscopyStark tuning rateInterfacial structureFunctional theory calculationsStark effect spectroscopySolar energy conversionInterfacial electric fieldDetailed molecular levelElectrochemical interfaceModel complexesDouble-layer structureElectrolyte penetration
2016
Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces
Ge A, Rudshteyn B, Psciuk B, Xiao D, Song J, Anfuso C, Ricks A, Batista V, Lian T. Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces. The Journal Of Physical Chemistry C 2016, 120: 20970-20977. DOI: 10.1021/acs.jpcc.6b03165.Peer-Reviewed Original ResearchVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsDensity functional theory levelFrequency generation spectroscopyHigh surface coverageProper hydrogen bondingHydrogen bondingCarboxylate groupsSingle-crystalline TiO2Water moleculesGeneration spectroscopyTheory levelSurface coverageSFG intensityOptical anisotropyIsotropic distributionAnisotropic distributionRing angleCatalystNearest-neighbor effectsMoleculesPlane rotationSurfaceTilt angle
2012
Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFG)
Anfuso C, Xiao D, Ricks A, Negre C, Batista V, Lian T. Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFG). The Journal Of Physical Chemistry C 2012, 116: 24107-24114. DOI: 10.1021/jp307406j.Peer-Reviewed Original ResearchVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsFrequency generation spectroscopyReduction catalystGeneration spectroscopyTiO2 semiconductor surfaceMolecular tilt angleSingle crystal surfacesAverage molecular orientationHeterogeneous electrocatalystsAnchoring groupOverall catalytic efficiencyElectrode surfaceRe centerΣ-bondMolecular linkersCO2 moleculesMolecular conformationMethylene groupMolecular orientationSuch complexesCatalytic efficiencyCatalystCrystal surface