2024
Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors
Amin M, Kaur D, Brudvig G, Brooks B. Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors. Journal Of Chemical Theory And Computation 2024, 20: 1414-1422. PMID: 38306696, DOI: 10.1021/acs.jctc.3c00926.Peer-Reviewed Original ResearchConceptual density functional theoryOxygen-evolving complexQuantum descriptorsBridging oxygenSolar energy to chemical energyEnergy to chemical energyWater splitting reactionOxygen-evolving complex of photosystem IIReactivity of moleculesDensity functional theoryComplex of photosystem IIDual descriptorFukui functionsNucleophilic attackTerminal waterArtificial catalystsAtomic contributionsModel compoundsFunctional theoryReaction mechanismNucleophilesPhotosystem IIElectrophilesMn4Chemical energy
2023
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning
Kapuścińska K, Dukała Z, Doha M, Ansari E, Wang J, Brudvig G, Brooks B, Amin M. Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning. Journal Of Chemical Information And Modeling 2023, 64: 2586-2593. PMID: 38054243, DOI: 10.1021/acs.jcim.3c01564.Peer-Reviewed Original ResearchOxidation stateMetal ionsActive siteCambridge Crystallographic Data CentreMetal oxidation stateElectron transfer reactionsStandard reduction potentialLower oxidation statesX-ray crystallographyCoordination chemistryCryogenic electron microscopyMetal clustersTransfer reactionsReaction mechanismReduction potentialXFEL crystallographyMetalloproteinsAppropriate experimental conditionsSmall moleculesCrystallographySmall compoundsSpecific reactionElectron microscopyRemarkable efficiencyMetalsActive Sites of Cobalt Phthalocyanine in Electrocatalytic CO2 Reduction to Methanol
Rooney C, Lyons M, Wu Y, Hu G, Wang M, Choi C, Gao Y, Chang C, Brudvig G, Feng Z, Wang H. Active Sites of Cobalt Phthalocyanine in Electrocatalytic CO2 Reduction to Methanol. Angewandte Chemie International Edition 2023, 63: e202310623. PMID: 37820079, DOI: 10.1002/anie.202310623.Peer-Reviewed Original ResearchActive siteCobalt phthalocyanineSitu X-ray absorption spectroscopyX-ray absorption spectroscopy characterizationX-ray absorption spectroscopyElectrocatalytic CO2 reductionStructure-reactivity correlationsAbsorption spectroscopy characterizationElectrocatalytic measurementsMetal coordinationElectrocatalytic performanceCoordination environmentMolecular dispersionRelated porphyrinsCNT surfaceElectron transferAbsorption spectroscopyConductive carbonElectronic interactionsKey intermediateCO2 reductionPc macrocycleReaction mechanismSpectroscopy characterizationMethanol pathwayActive Sites of Cobalt Phthalocyanine in Electrocatalytic CO2 Reduction to Methanol
Rooney C, Lyons M, Wu Y, Hu G, Wang M, Choi C, Gao Y, Chang C, Brudvig G, Feng Z, Wang H. Active Sites of Cobalt Phthalocyanine in Electrocatalytic CO2 Reduction to Methanol. Angewandte Chemie 2023, 136 DOI: 10.1002/ange.202310623.Peer-Reviewed Original ResearchCO 2 reductionActive siteCobalt phthalocyanineSitu X-ray absorption spectroscopyX-ray absorption spectroscopy characterizationX-ray absorption spectroscopyElectrocatalytic CO2 reductionStructure-reactivity correlationsAbsorption spectroscopy characterizationCO 2 electroreductionCO 2Electrocatalytic measurementsCoordination environmentElectrocatalytic performanceMolecular dispersionRelated porphyrinsCNT surfaceElectron transferAbsorption spectroscopyConductive carbonElectronic interactionsKey intermediateCO2 reductionPc macrocycleReaction mechanismAtomically 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 rangeCatalysis
2005
Mechanistic Comparisons Between Photosystem II and Cytochrome c Oxidase
Brudvig G, Wikström M. Mechanistic Comparisons Between Photosystem II and Cytochrome c Oxidase. Advances In Photosynthesis And Respiration 2005, 22: 697-713. DOI: 10.1007/1-4020-4254-x_32.Peer-Reviewed Original ResearchFour-electron reductionSingle reaction stepSame chemical reactionPhotosystem IIRole of protonsOxygen reductionProton transferMolecular oxygenReaction mechanismReaction stepsActive siteWater reactionChemical reactionsRequirement of electronsMechanistic comparisonReverse reactionReactionCytochrome c oxidaseProtonsC oxidaseMechanistic similaritiesChemistryElectronsWaterRespiratory enzymes