2017
Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst
Wu Y, Rudshteyn B, Zhanaidarova A, Froehlich J, Ding W, Kubiak C, Batista V. Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst. ACS Catalysis 2017, 7: 5282-5288. DOI: 10.1021/acscatal.7b01109.Peer-Reviewed Original ResearchCO2 conversionTransition metal complexesElectrochemical CO2 conversionDesign of ligandsEnhanced reaction kineticsCell operating conditionsCyclam ligandGold electrodeElectrocatalytic performanceHg surfaceDispersive interactionsReaction kineticsMetallic surfacesCatalystDramatic enhancementLigandsCOConversionSurfaceElectrodeComplexesInteractionKineticsOperating conditions
2013
A Self‐Improved Water‐Oxidation Catalyst: Is One Site Really Enough?
López I, Ertem M, Maji S, Benet‐Buchholz J, Keidel A, Kuhlmann U, Hildebrandt P, Cramer C, Batista V, Llobet A. A Self‐Improved Water‐Oxidation Catalyst: Is One Site Really Enough? Angewandte Chemie International Edition 2013, 53: 205-209. PMID: 24259487, DOI: 10.1002/anie.201307509.Peer-Reviewed Original ResearchWater oxidation catalystsRobust water oxidation catalystsTransition metal complexesLarge turnover frequencyDFT computational analysisInterconnected catalytic cyclesMononuclear catalystsHomogeneous catalysisWater oxidationRobust catalystsTurnover frequencyEnergy conversion schemeCatalytic processCatalytic cycleMononuclear systemsCatalystDinuclear systemCatalysisComputational analysisOxidationSpectacular developmentHereinComplexesA Self‐Improved Water‐Oxidation Catalyst: Is One Site Really Enough?
López I, Ertem M, Maji S, Benet‐Buchholz J, Keidel A, Kuhlmann U, Hildebrandt P, Cramer C, Batista V, Llobet A. A Self‐Improved Water‐Oxidation Catalyst: Is One Site Really Enough? Angewandte Chemie 2013, 126: 209-213. DOI: 10.1002/ange.201307509.Peer-Reviewed Original ResearchWater oxidation catalystsRobust water oxidation catalystsTransition metal complexesLarge turnover frequencyDFT computational analysisInterconnected catalytic cyclesMononuclear catalystsHomogeneous catalysisWater oxidationRobust catalystsTurnover frequencyEnergy conversion schemeCatalytic processCatalytic cycleMononuclear systemsCatalystDinuclear systemCatalysisComputational analysisOxidationSpectacular developmentHereinComplexesCHAPTER 1
Konezny S, Batista V. CHAPTER 1. Energy And Environment Series 2013, 1-36. DOI: 10.1039/9781849735445-00001.Peer-Reviewed Original ResearchMolecular adsorbatesEarth abundant transition metal complexesTransition metal complexesInverse molecular designSolar cellsNew photocatalytic materialsSolar light absorptionMetal complexesRedox propertiesSolar cell componentsChemical fuelsMolecular designPhotocatalytic materialsSolar cell assemblyNanoporous materialsRedox potentialFirst-principles calculationsCharge transportCurrent-voltage characteristicsLight absorptionPrinciples calculationsSemiconductor materialsAdsorbatesFundamental insightsMechanistic characterization
2012
Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Konezny S, Doherty M, Luca O, Crabtree R, Soloveichik G, Batista V. Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes. The Journal Of Physical Chemistry C 2012, 116: 6349-6356. DOI: 10.1021/jp300485t.Peer-Reviewed Original ResearchTransition metal complexesRedox potentialActive transition metal complexesThird-row transition metal complexesCyclic voltammetry measurementsDensity functional theoryNew electrocatalystsRedox propertiesRedox coupleVoltammetry measurementsWorking electrodesElectrochemical measurementsNonaqueous solventsCatalytic mechanismFunctional theorySolventComplexesInternal referenceQuantitative theoretical predictionTypical experimental errorsExperimental conditionsElectrocatalystsElectrolyteElectrodeExperimental error
2011
Energy Research: Computational Challenges
Batista V. Energy Research: Computational Challenges. 2011 DOI: 10.1002/9781119951438.eibc0461.Peer-Reviewed Original ResearchElectron transferEarth abundant transition metal complexesTransition metal complexesInterfacial electron transferNovel photocatalytic materialsVisible light absorptionNanoporous TiO2 thin filmsMetal complexesManganese catalystsPhotocatalytic materialsPhotocatalytic mechanismTiO2 thin filmsLight absorptionSolar cellsRecent computational workSemiconductor materialsFuel productionThin filmsRenewable resourcesElectrochemistryOverall efficiencyCatalystSpectroscopyComputational workRecent advances
2010
Water -stable, hydroxamate anchors for functionalization of TiO 2 surfaces with ultrafast interfacial electron transfer
McNamara W, Milot R, Song H, Snoeberger R, Batista V, Schmuttenmaer C, Brudvig G, Crabtree R. Water -stable, hydroxamate anchors for functionalization of TiO 2 surfaces with ultrafast interfacial electron transfer. Energy & Environmental Science 2010, 3: 917-923. DOI: 10.1039/c001065k.Peer-Reviewed Original ResearchInterfacial electron transferUltrafast interfacial electron transferTiO2 nanoparticlesSolar energy conversionElectron transferPhotocatalytic cellsNanoparticlesOrganic dyesTiO 2 surfaceMetal oxidesEnergy conversionElectron injectionConduction bandTHz spectroscopyAqueous conditionsTiO2Transition metal complexesNeutral pHFunctionalizationMetal complexesCarboxylate anchorStrong bindingStable moleculesOxideCarboxylic acids
2009
Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles
Li G, Sproviero EM, McNamara WR, Snoeberger RC, Crabtree RH, Brudvig GW, Batista VS. Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles. The Journal Of Physical Chemistry B 2009, 114: 14214-14222. PMID: 19924873, DOI: 10.1021/jp908925z.Peer-Reviewed Original ResearchPolynuclear transition metal complexesWater oxidation catalystsTransition metal complexesArtificial photosynthetic assembliesVisible-light photoexcitationInterfacial electron transferOxidation chemistryPhotosynthetic assembliesWater oxidationHomogeneous catalystsElectron transferEPR spectroscopyCharge separationManganese compoundsAmide bondCovalent attachmentVisible lightTiO2 nanoparticlesPhotocatalytic devicesNanoparticlesElectron scavengerInexpensive materialsElectron acceptorOxidative conditionsStructural properties
2005
Energy Research: Computational Challenges
Batista V. Energy Research: Computational Challenges. 2005 DOI: 10.1002/0470862106.ia812.Peer-Reviewed Original ResearchElectron transferEarth abundant transition metal complexesTransition metal complexesInterfacial electron transferNovel photocatalytic materialsVisible light absorptionNanoporous TiO2 thin filmsMetal complexesManganese catalystsPhotocatalytic materialsPhotocatalytic mechanismTiO2 thin filmsLight absorptionSolar cellsRecent computational workSemiconductor materialsFuel productionThin filmsRenewable resourcesElectrochemistryOverall efficiencyCatalystSpectroscopyComputational workRecent advances