2023
Redox leveling of the Kok cycle of photosystem II established by water ligand binding to the oxygen evolving complex
Liu J, Yang K, Brudvig G, Batista V. Redox leveling of the Kok cycle of photosystem II established by water ligand binding to the oxygen evolving complex. Biophysical Journal 2023, 122: 199a-200a. DOI: 10.1016/j.bpj.2022.11.1210.Peer-Reviewed Original Research
2022
PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au(111)
Miller C, Brunner F, Kelly H, Cheung P, Torquato N, Gembicky M, Okuno S, Chan T, Batista V, Kubiak C. PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au(111). Dalton Transactions 2022, 51: 17688-17699. PMID: 36345597, DOI: 10.1039/d2dt02730e.Peer-Reviewed Original ResearchPiano-stool complexesPhenylpyridine ligandsPM-IRRASPolarization modulation infrared reflection absorption spectroscopyInfrared reflection absorption spectroscopySelf-assembled monolayersNew catalytic systemReflection absorption spectroscopyMinimum energy orientationMolecular catalystsOrganometallic catalystsCatalytic systemDFT calculationsSurface immobilizationDFT investigationAbsorption spectroscopyCatalystSurface mechanismBipyridineLigandsHeterogenous surfaceComplexesEnergy orientationSuch hybrid systemsSurface orientation
2018
Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO
Jiang J, Matula A, Swierk J, Romano N, Wu Y, Batista V, Crabtree R, Lindsey J, Wang H, Brudvig G. Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO. ACS Catalysis 2018, 8: 10131-10136. DOI: 10.1021/acscatal.8b02991.Peer-Reviewed Original ResearchCO Faradaic efficiencyAg/AgClBulk electrolysisMA/cm2Organic ligandsFaradaic efficiencyReductive catalysisRobust electrocatalystsPorphyrin counterpartsDFT calculationsSevere stability issuesCO2 conversionCO2 reductionReductive conditionsUnusual stabilityCatalytic stepLigand degradationTotal current densityMolecular originCurrent densityElectrocatalystsCO2 fixationLigandsObserved stabilityBioinspired study
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 conditionsAntimony Complexes for Electrocatalysis: Activity of a Main‐Group Element in Proton Reduction
Jiang J, Materna K, Hedström S, Yang K, Crabtree R, Batista V, Brudvig G. Antimony Complexes for Electrocatalysis: Activity of a Main‐Group Element in Proton Reduction. Angewandte Chemie 2017, 129: 9239-9243. DOI: 10.1002/ange.201704700.Peer-Reviewed Original ResearchMain group catalysisRedox-active ligandsMain group complexesQuantum chemistry calculationsMain group elementsViable electrocatalystsPorphyrin ligandChemistry calculationsHydroxy ligandsElectrocatalysis applicationsProton reductionCatalytic propertiesAntimony complexesRedox activityAxial ligandsCatalytic cycleSb centerLigandsCatalysisComplexesElectrocatalysisElectrocatalystsPorphyrinsReactionAcid
2016
Orientation of Cyano-Substituted Bipyridine Re(I) fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces
Clark M, Rudshteyn B, Ge A, Chabolla S, Machan C, Psciuk B, Song J, Canzi G, Lian T, Batista V, Kubiak C. Orientation of Cyano-Substituted Bipyridine Re(I) fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces. The Journal Of Physical Chemistry C 2016, 120: 1657-1665. DOI: 10.1021/acs.jpcc.5b10912.Peer-Reviewed Original ResearchSum frequency generation spectroscopyGold surfaceAu surfaceCO2 reduction catalystsFrequency generation spectroscopyReduction of CO2Density functional theoryMolecular catalystsReduction catalystBipyridine ligandsElectrochemical experimentsGeneration spectroscopyCatalytic turnoverSFG spectraElectrocatalystsFunctional theoryCatalystWeak bindingTheoretical methodsSurfaceBipyridineCatalysisSpectroscopyLigandsTriply
2013
Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR
Luca OR, Konezny SJ, Paulson EK, Habib F, Luthy KM, Murugesu M, Crabtree RH, Batista VS. Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR. Dalton Transactions 2013, 42: 8802-8807. PMID: 23640289, DOI: 10.1039/c3dt50528f.Peer-Reviewed Original ResearchChemical shiftsTridentate NNN ligandMetal complexesNNN ligandCatalytic applicationsLow overpotentialH NMRAppropriate ligandDFT methodologyAnalogue complexesT1 relaxation rateUnambiguous assignmentHydrogen productionProton environmentNMRH2 productionComplexesLigandsMagnetic susceptibilityRelaxation rateElectrocatalystsOverpotentialReactivityTemperature dependencePrecursors
2012
Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen
Luca OR, Blakemore JD, Konezny SJ, Praetorius JM, Schmeier TJ, Hunsinger GB, Batista VS, Brudvig GW, Hazari N, Crabtree RH. Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen. Inorganic Chemistry 2012, 51: 8704-8709. PMID: 22849660, DOI: 10.1021/ic300009a.Peer-Reviewed Original ResearchOrganometallic nickel complexesTridentate pincer ligandsElectrocatalytic proton reductionThird-order rate lawOrder rate lawNickel complexesPincer ligandCatalytic responseProton reductionFaradaic yieldPincer complexesReduction electrocatalysisElectrocatalytic productionCatalytic cycleReduction cycleHydrogen economyComputational studyHydrogen productionRate lawParent compoundCatalystLigandsMechanistic insightsComplexesReactionSynthesis and computational studies of Mg complexes supported by 2,2′:6,2′′-terpyridine ligands
Guard LM, Palma JL, Stratton WP, Allen LJ, Brudvig GW, Crabtree RH, Batista VS, Hazari N. Synthesis and computational studies of Mg complexes supported by 2,2′:6,2′′-terpyridine ligands. Dalton Transactions 2012, 41: 8098-8110. PMID: 22430933, DOI: 10.1039/c2dt12426b.Peer-Reviewed Original ResearchGrignard reagentsTerpyridine ligandTridentate nitrogen ligandsDiethyl etherX-ray crystallographyDialkyl speciesTerpy ligandFree terpyridinesNitrogen ligandsAlkyl complexesAlkyl speciesCoordination planeNitrogen donorsDFT studySteric bulkTerpyridineCompounds 5aReaction conditionsMg complexesSimilar reactionComputational studyOnly productLigandsMixed halidesReagentsA tridentate Ni pincer for aqueous electrocatalytic hydrogen production
Luca O, Konezny S, Blakemore J, Colosi D, Saha S, Brudvig G, Batista V, Crabtree R. A tridentate Ni pincer for aqueous electrocatalytic hydrogen production. New Journal Of Chemistry 2012, 36: 1149-1152. DOI: 10.1039/c2nj20912h.Peer-Reviewed Original Research
2010
Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
Wang T, Brudvig GW, Batista VS. Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands. Journal Of Chemical Theory And Computation 2010, 6: 2395-2401. PMID: 20827389, PMCID: PMC2935188, DOI: 10.1021/ct1002658.Peer-Reviewed Original ResearchTerminal water ligandsWater ligandsOxomanganese complexesElectron transferRedox potentialProton Coupled Electron TransferWater oxidation catalystsCyclic voltammogram measurementsLewis base moietyOxidation of waterFree energy calculationsInorganic coreOxidation potentialOxidation statePrimary oxidantOxidation catalystMn centersBase moietyEnergy calculationsBiomimetic modelLigandsAnalogous conversionOxidationFree energyPhotosystem II