2019
Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II
Reiss K, Morzan U, Grigas A, Batista V. Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II. Inorganics 2019, 7: 39. DOI: 10.3390/inorganics7030039.Peer-Reviewed Original ResearchOxygen-evolving complexWater network dynamicsMolecular dynamics simulationsPhotosystem IICatalytic performanceHydrogen bondingProtein environmentLarge ionsS2 stateDynamics simulationsLarge channelsProton translocationWater diffusionComplexesPSII assemblyEigenvector centrality analysisWater networkGreat interestWater channelsDynamical natureBondingIonsWater transportMajor channelChloride
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
2015
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step
Ertem M, Kharche N, Batista V, Hybertsen M, Tully J, Muckerman J. Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step. ACS Catalysis 2015, 5: 2317-2323. DOI: 10.1021/acscatal.5b00054.Peer-Reviewed Original ResearchWater oxidation mechanismElectron transfer stepWater oxidationProton transferFree energy changeElectron transferProton-coupled electron transfer stepsOxidation mechanismOverall water splitting reactionAb initio molecular dynamicsPhotoinduced water oxidationHydrogen bonding interactionsRadical ion intermediatesFirst solvation shellWater splitting reactionInitio molecular dynamicsPhotoelectrochemical water splittingCluster model approachPCET stepsProton reductionBonding interactionsSplitting reactionWater dissociationHydrogen bondingSolvation shell