2016
Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica
Ho J, Psciuk B, Chase H, Rudshteyn B, Upshur M, Fu L, Thomson R, Wang H, Geiger F, Batista V. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica. The Journal Of Physical Chemistry C 2016, 120: 12578-12589. DOI: 10.1021/acs.jpcc.6b03158.Peer-Reviewed Original ResearchMolecular dynamics simulationsΑ-pineneSum frequency generation spectroscopyDynamics simulationsHeterogeneous catalytic pathwayClassical molecular dynamics simulationsSum Frequency Generation StudyFrequency generation spectroscopyVan der Waals contactsFour-membered ringVibrational sum frequency generation studyAdsorption modePrimary oxidantSilica surfaceStrained hydrocarbonsCatalytic pathwayFine chemicalsAdsorption statesGeneration spectroscopyVibrational spectraMethylene groupWaals contactsVapor interfaceVibrational modesRotational diffusion constants
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