2025
Water Oxidation Catalysis by an Iridium Complex Stabilized with an N,N,O-Donor Tripodal Ligand
Luciani G, Decavoli C, Crabtree R, Brudvig G. Water Oxidation Catalysis by an Iridium Complex Stabilized with an N,N,O-Donor Tripodal Ligand. Energy & Fuels 2025, 39: 6549-6558. DOI: 10.1021/acs.energyfuels.5c00578.Peer-Reviewed Original ResearchWater oxidation catalysisWater oxidation catalystsO2 yieldIridium complexesOxidation catalysisOxide catalystsSolution speciesHighest O2 yieldNMR spectroscopic characterizationTripodal ligandTridentate NCatalytic speciesTurnover frequencyNMR spectraWater oxidationDormant speciesMolecular structureWater moleculesSpectroscopic characterizationMolecular configurationAmbient conditionsReaction rateO2 evolutionPrecatalystLigandpH-Dependent Electrocatalytic Aqueous Ammonia Oxidation to Nitrite and Nitrate by a Copper(II) Complex with an Oxidation-Resistant Ligand
Liu H, Lant H, Decavoli C, Crabtree R, Brudvig G. pH-Dependent Electrocatalytic Aqueous Ammonia Oxidation to Nitrite and Nitrate by a Copper(II) Complex with an Oxidation-Resistant Ligand. Journal Of The American Chemical Society 2025, 147: 1624-1630. PMID: 39757550, DOI: 10.1021/jacs.4c11822.Peer-Reviewed Original Research
2024
Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution
Menzel J, Dong W, Gruszecki E, Yang K, Mi Z, Batista V. Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution. ACS Catalysis 2024, 14: 13314-13323. DOI: 10.1021/acscatal.4c00308.Peer-Reviewed Original ResearchHydrogen evolutionDensity functional theoryEffect of surface oxidationGaN NWsSurface oxidationPhotocatalytic hydrogen evolutionWater oxidation capabilityPhotoelectrochemical hydrogen evolutionLinear sweep voltammetrySolar energy storageCatalytic performanceGallium nitride nanowiresPhotocatalytic surfacesWater oxidationLight irradiationSweep voltammetryGallium oxynitrideFunctional theoryChronoamperometric measurementsElectronic structureValence band edge statesOxide surfaceAdsorbed hydroxideOxidation capabilityNitride nanowiresMutation-induced shift of the photosystem II active site reveals insight into conserved water channels
Flesher D, Liu J, Wang J, Gisriel C, Yang K, Batista V, Debus R, Brudvig G. Mutation-induced shift of the photosystem II active site reveals insight into conserved water channels. Journal Of Biological Chemistry 2024, 300: 107475. PMID: 38879008, PMCID: PMC11294709, DOI: 10.1016/j.jbc.2024.107475.Peer-Reviewed Original ResearchOxygen-evolving complexPhotosystem II active sitePhotosystem IIJahn-Teller distortionPhotosystem II complexD1-Asp170Jahn-TellerResolution cryo-EM structureMutation-induced structural changesCryo-EM structureMagnetic propertiesD1 subunitActive siteOxygenic photosynthesisMutagenesis studiesLight-driven water oxidationSpectroscopic propertiesStructural basisSpectroscopic dataAmino acidsWater oxidation mechanismPhotosystemMutationsMutation-induced shiftWater oxidationPhotochemical Oxidation of Substrate Water Analogs and Halides by Photosystem II
Shin J, Kanyo J, Debus R, Brudvig G. Photochemical Oxidation of Substrate Water Analogs and Halides by Photosystem II. Advanced Energy Materials 2024, 14 DOI: 10.1002/aenm.202401292.Peer-Reviewed Original ResearchWater oxidation catalysisRedox-active cofactorsOxidation catalysisWater oxidationSubstrate photooxidationProtein-pigment complexesRedox chemistryPhotochemical reductionSubstrate waterNative PSIISmall moleculesO 2 evolutionHalidesO-2ChloridePhotooxidationPhotochemical oxidationPSII complexesBound chlorideKinetic profilesPhotosystem IISubstratePutative water channelsCatalystCatalysisOccupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations
Kaur D, Reiss K, Wang J, Batista V, Brudvig G, Gunner M. Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations. The Journal Of Physical Chemistry B 2024, 128: 2236-2248. PMID: 38377592, DOI: 10.1021/acs.jpcb.3c05367.Peer-Reviewed Original ResearchOxygen-evolving centerWater moleculesPhotosystem IIPositions of water moleculesAnalysis of water moleculesCatalyze water oxidationHydrogen bond networkOccupancy of water moleculesMolecular dynamics simulationsD1-D61Electron density mapsMolecular dynamics analysisProton transferWater oxidationCrystallographic dataIce latticeMD simulationsMolecular dynamicsStructural transitionDynamics simulationsSubstrate waterOxygen-evolvingRoom temperatureProtein residuesMoleculesSelecting between Ammonia and Water Oxidation: Electrochemical Oxidation of Ammonia in Water Using an Organometallic–Inorganic Hybrid Anode
Liu H, Jayworth J, Crabtree R, Brudvig G. Selecting between Ammonia and Water Oxidation: Electrochemical Oxidation of Ammonia in Water Using an Organometallic–Inorganic Hybrid Anode. ACS Catalysis 2024, 14: 2842-2846. DOI: 10.1021/acscatal.3c05899.Peer-Reviewed Original ResearchHybrid anodeWater oxidationBlue layerElectrochemical oxidation of ammoniaOxidation of ammoniaElectrochemical oxidationSurface poisoningAqueous solventAmmonia oxidationOptimal operating conditionsAqueous solutionAmbient conditionsE appOperating conditionsAnodeFormation of nitriteOxidationOptimum selectionAmmoniaSolventNitrateNanoclustersDinitrogenElectrodeEcofriendly products
2023
(Invited) Water Oxidation Catalysis with Atomically Defined Active Sites on Nanostructured Materials for Solar Energy Applications
Brudvig G. (Invited) Water Oxidation Catalysis with Atomically Defined Active Sites on Nanostructured Materials for Solar Energy Applications. ECS Meeting Abstracts 2023, MA2023-01: 2149-2149. DOI: 10.1149/ma2023-01372149mtgabs.Peer-Reviewed Original ResearchWater oxidation catalystsMolecular catalystsSolar fuel productionWater oxidationMolecular water oxidation catalystsPhoto-electrochemical water oxidationWater oxidation catalysisNatural photosynthetic systemsPhotoelectrochemical water oxidationMetal oxide surfacesMetal oxide photoanodesFuel productionOxidation catalysisCatalytic performanceOxide photoanodesOxide surfaceNanostructured materialsBioinspired materialsCatalystLimited stabilityActive siteOxide materialsHigh activityPhotosynthetic systemsSolar energy applicationsBodipy and Dipyrrin as Unexpected Robust Anchoring Groups on TiO2 Nanoparticles
Jayworth J, Capobianco M, Liu H, Decavoli C, Crabtree R, Brudvig G. Bodipy and Dipyrrin as Unexpected Robust Anchoring Groups on TiO2 Nanoparticles. ECS Meeting Abstracts 2023, MA2023-01: 1410-1410. DOI: 10.1149/ma2023-01151410mtgabs.Peer-Reviewed Original ResearchTiO2 surfacePhoto-electrochemical water oxidationDye-sensitized solar cellsNatural photosynthetic systemsMetal oxide surfacesMetal oxide photoanodesCarboxylic acid groupsSolar fuel productionDipyrrin derivativesMolecular catalystsWater oxidationSynthetic stepsBF2 groupBODIPY chromophoreOxide photoanodesNitrogen atomsOxide surfaceSurface anchorAcid groupsMolecular complexesBioinspired materialsCovalent attachmentTiO2 nanoparticlesSurface bondsParent moleculeElectrocatalytic, Homogeneous Ammonia Oxidation in Water to Nitrate and Nitrite with a Copper Complex
Liu H, Lant H, Troiano J, Hu G, Mercado B, Crabtree R, Brudvig G. Electrocatalytic, Homogeneous Ammonia Oxidation in Water to Nitrate and Nitrite with a Copper Complex. ECS Meeting Abstracts 2023, MA2023-01: 2691-2691. DOI: 10.1149/ma2023-01552691mtgabs.Peer-Reviewed Original ResearchWater oxidationAmmonia oxidationO bond formationInitial mechanistic studiesMolecular catalystsCopper complexesMetal electrocatalystsFaradaic efficiencyAqueous mediaBond formationHigh selectivityOxidation processN2 productTitle reactionOxidationMechanistic studiesCatalysisComplexesRoom temperatureFriendly productionWaterElectrocatalystsElectrocatalyticNitrateCatalystAtomically dispersed Ir catalysts exhibit support-dependent water oxidation kinetics during photocatalysis
Zhang H, Liu T, Dulock N, Williams B, Wang Y, Chen B, Wikar H, Wang D, Brudvig G, Wang D, Waegele M. Atomically dispersed Ir catalysts exhibit support-dependent water oxidation kinetics during photocatalysis. Chemical Science 2023, 14: 6601-6607. PMID: 37350819, PMCID: PMC10283500, DOI: 10.1039/d3sc00603d.Peer-Reviewed Original ResearchWater oxidation activityIndium tin oxideActive siteOxidation activityHeterogeneous water oxidation catalysisHigh water oxidation activityWater oxidation catalysisWater oxidation kineticsOxidation catalysisWater oxidationIr catalystHeterogeneous catalystsDistinct active sitesLight sensitizerPrototypical reactionReaction mechanismDifferent supportsElectron scavengerCatalystTin oxideOxidation kineticsHigh temperatureLow temperatureStudied rangeCatalysisLigand Tuning in Cu(pyalk)2 Water Oxidation Electrocatalysis
Cody C, Caes Z, Capobianco M, Mercado B, Crabtree R, Brudvig G. Ligand Tuning in Cu(pyalk)2 Water Oxidation Electrocatalysis. Inorganics 2023, 11: 229. DOI: 10.3390/inorganics11060229.Peer-Reviewed Original ResearchWater oxidationWater oxidation electrocatalysisAnalogous copper complexesWater oxidation electrocatalystsArtificial photosynthetic systemsElectron-donating groupsSolar energy conversionPyalk ligandCatalyst tuningLigand tuningOxidation electrocatalystsCopper complexesFaradaic efficiencyLigand modificationCatalytic propertiesLigand formsAttractive scaffoldFirst-principles predictionPara positionGood activityMolecular systemsPhotosynthetic systemsEnergy conversionComplexesOxidation
2022
Structure of a dimeric photosystem II complex from a cyanobacterium acclimated to far-red light
Gisriel C, Shen G, Flesher D, Kurashov V, Golbeck J, Brudvig G, Amin M, Bryant D. Structure of a dimeric photosystem II complex from a cyanobacterium acclimated to far-red light. Journal Of Biological Chemistry 2022, 299: 102815. PMID: 36549647, PMCID: PMC9843442, DOI: 10.1016/j.jbc.2022.102815.Peer-Reviewed Original ResearchConceptsFar-red light photoacclimationChl dFar-red lightPhotosystem IIChl fWater-splitting enzymeEnergy transferDimeric photosystem II complexesCryo-EM structurePhotosystem II complexElectron transfer chainWater oxidationChl f moleculesDimeric complexStructure-function relationshipsPhotosynthetic machineryPsbH subunitProtein environmentMonomeric structureOxygenic photosynthesisVisible lightFormyl moietyF moleculesAccessory pigmentsTransfer chainBinding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria
Kalendra V, Reiss KM, Banerjee G, Ghosh I, Baldansuren A, Batista VS, Brudvig GW, Lakshmi KV. Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria. Faraday Discussions 2022, 234: 195-213. PMID: 35147155, DOI: 10.1039/d1fd00094b.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexDensity functional theorySolar water-splitting protein complexTwo-dimensional hyperfine sublevel correlation spectroscopyPhotosystem IIQuantum mechanics/molecular mechanicsHyperfine sublevel correlation spectroscopyWater oxidation reactionWater oxidationCatalytic clustersOxidation reactionSubstrate waterMolecular mechanicsCorrelation spectroscopyFunctional theorySubstrate analoguesLight energyMethanolComplexesReactionIntermediatesDetailed mechanismCatalystSpectroscopyWaterElectrocatalytic, Homogeneous Ammonia Oxidation in Water to Nitrate and Nitrite with a Copper Complex
Liu HY, Lant HMC, Troiano JL, Hu G, Mercado BQ, Crabtree RH, Brudvig GW. Electrocatalytic, Homogeneous Ammonia Oxidation in Water to Nitrate and Nitrite with a Copper Complex. Journal Of The American Chemical Society 2022, 144: 8449-8453. PMID: 35535858, DOI: 10.1021/jacs.2c01788.Peer-Reviewed Original ResearchGlycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex
Flesher DA, Liu J, Wiwczar JM, Reiss K, Yang KR, Wang J, Askerka M, Gisriel CJ, Batista VS, Brudvig GW. Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex. Photosynthesis Research 2022, 152: 167-175. PMID: 35322325, PMCID: PMC9427693, DOI: 10.1007/s11120-022-00911-0.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexHydrogen bond networkS2 stateEPR signalPhotosystem II cyclesX-ray crystal structureRelative stabilityState EPR signalsD1-Asp61Water oxidationCatalytic intermediatesPhotochemical oxidationEPR spectraGlycerol moleculesCrystal structureCyanobacterial PSIIMultiline signalState SiPhotosystem IIOxidationRelative intensitiesComplexesEffect of glycerolExperimental conditionsStability
2021
High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803
Gisriel CJ, Wang J, Liu J, Flesher DA, Reiss KM, Huang HL, Yang KR, Armstrong WH, Gunner MR, Batista VS, Debus RJ, Brudvig GW. High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803. Proceedings Of The National Academy Of Sciences Of The United States Of America 2021, 119: e2116765118. PMID: 34937700, PMCID: PMC8740770, DOI: 10.1073/pnas.2116765118.Peer-Reviewed Original ResearchConceptsCryo-electron microscopy structurePCC 6803Photosystem IIWater oxidationMicroscopy structureMesophilic cyanobacteriumHigh-resolution cryo-electron microscopy structuresOxygen-Evolving Photosystem IILight-driven water oxidationCyanobacterial photosystem IIHigh-resolution structuresD1 subunitPSII structureSynechocystis spLarge water channelsGenetic manipulationC-terminusBiophysical dataActive siteCyanobacteriumSpStructural pictureSubunitsOxidationWater channelsStructure of a monomeric photosystem II core complex from a cyanobacterium acclimated to far-red light reveals the functions of chlorophylls d and f
Gisriel CJ, Shen G, Ho MY, Kurashov V, Flesher DA, Wang J, Armstrong WH, Golbeck JH, Gunner MR, Vinyard DJ, Debus RJ, Brudvig GW, Bryant DA. Structure of a monomeric photosystem II core complex from a cyanobacterium acclimated to far-red light reveals the functions of chlorophylls d and f. Journal Of Biological Chemistry 2021, 298: 101424. PMID: 34801554, PMCID: PMC8689208, DOI: 10.1016/j.jbc.2021.101424.Peer-Reviewed Original ResearchConceptsChl f moleculesWater oxidationF moleculesPhotosystem II core complexII core complexesPhotosystem IIÅ resolution cryo-EM structureFar-red light photoacclimationResolution cryo-EM structurePhotochemical catalysisElectron transfer chainCryo-EM structureGlutamate side chainVisible lightCore complexSide chainsRed limitD moleculesSolar energy utilizationAcceptor sidePSII biogenesisFar-red lightPCC 7335Core subunitsMoleculesHeterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II
Wang J, Gisriel CJ, Reiss K, Huang HL, Armstrong WH, Brudvig GW, Batista VS. Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II. Biochemistry 2021, 60: 3374-3384. PMID: 34714055, DOI: 10.1021/acs.biochem.1c00611.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexMetal ionsPhotosystem IIElectron density peakIndividual metal ionsElectron density distributionNumber of electronsPSII dimersMetal centerWater oxidationOxidation stateElectron numberHomodimeric protein complexElectronsCrystal structurePSII structureDensity distributionDensity peaksComplexesRedox stateIonsDimersMonomersPeakOxidation
2020
Cryo-EM Structure of Monomeric Photosystem II from Synechocystis sp. PCC 6803 Lacking the Water-Oxidation Complex
Gisriel C, Zhou K, Huang H, Debus R, Xiong Y, Brudvig G. Cryo-EM Structure of Monomeric Photosystem II from Synechocystis sp. PCC 6803 Lacking the Water-Oxidation Complex. Joule 2020, 4: 2131-2148. DOI: 10.1016/j.joule.2020.07.016.Peer-Reviewed Original ResearchOxygen-evolving complexPhotosystem II enzymeWater oxidation complexWater oxidationMetal clustersMechanism of photoactivationActive siteMonomeric photosystem IIPhotosystem IICryo-EM structureStructural rearrangementsComplexesPhotoactivationSynechocystis spPeripheral subunitsCationsComputational techniquesOxidationOverall biogenesisStructureMesophilic cyanobacteriumOxygenPCC 6803II enzymesPSII
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