2022
Sub-Nanometer Mapping of the Interfacial Electric Field Profile Using a Vibrational Stark Shift Ruler
Bhattacharyya D, Videla P, Palasz J, Tangen I, Meng J, Kubiak C, Batista V, Lian T. Sub-Nanometer Mapping of the Interfacial Electric Field Profile Using a Vibrational Stark Shift Ruler. Journal Of The American Chemical Society 2022, 144: 14330-14338. PMID: 35905473, DOI: 10.1021/jacs.2c05563.Peer-Reviewed Original ResearchConceptsSelf-assembled monolayersElectrode surfaceElectrode/electrolyte interfaceDensity functional theory simulationsDouble layerStern layer thicknessElectrical double layerInterfacial electric fieldElectric double layerMolecular electrocatalystsGold surfaceElectrolyte interfaceIsocyanide groupElectric field profileElectrochemical conditionsElectrochemical processesVibrational reporterElectrolyte penetrationElectrode interfaceElectrolyte environmentSpectroscopic methodsElectric field strengthReaction mechanismW centerCatalytic rate
2017
Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces
Rudshteyn B, Negre C, Oliboni R, Monti A, Chen J, Crabtree R, Rego L, Batista V. Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces. The Journal Of Physical Chemistry C 2017, 121: 11985-11990. DOI: 10.1021/acs.jpcc.7b01272.Peer-Reviewed Original ResearchDensity functional theoryRed-shifted spectraSimulation of UVAbsorption measurementsBinding calculationsMolecular adsorbatesBinding HamiltonianFunctional theoryProtonation stateChanges of pKMain adsorption modeExperimental measurementsSemiconductor electrode surfaceSpectraAdsorbatesUVTiO2 surfaceSpectroscopic methodsTiO2 anataseMeasurements