2017
Antimony 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
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
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 insightsComplexesReaction