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FeCoNi-N共掺杂石墨烯氧还原反应活性的DFT研究.docx

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FeCoNi-N共掺杂石墨烯氧还原反应活性的DFT研究 Title:DFTStudyontheSynergisticEffectofFeCoNi-NCodopedGrapheneforOxygenReductionReaction Abstract: Inrecentyears,graphene-basedmaterialshaveattractedsignificantattentionduetotheiroutstandingphysicalandchemicalproperties.Amongthem,transitionmetal-nitrogen(TM-N)codopedgraphenehasdemonstratedpromisingcatalyticactivityforvariouselectrochemicalreactions.Inthisstudy,weinvestigatetheeffectsofFeCoNicodopingandnitrogen(N)functionalizationontheoxygenreductionreaction(ORR)activityofgrapheneusingdensityfunctionaltheory(DFT)calculations.OurfindingsrevealthesynergisticeffectofFeCoNi-NcodopingonenhancingthecatalyticperformanceofgrapheneforORR,whichprovidescrucialinsightsforthedesignanddevelopmentofefficientelectrocatalysts. Introduction: Oxygenreductionreaction(ORR)isafundamentalprocessinfuelcellsandmetal-airbatteries,playingapivotalroleintheiroverallperformance.However,thesluggishkineticsandhighoverpotentialofORRhinderthecommercializationoftheseenergyconversiondevices.Hence,developinghighlyefficientandcost-effectiveORRcatalystsisofparamountimportance.Transitionmetal(TM)codopedgraphenehasemergedasapromisingcandidateduetoitsuniqueelectronicstructure,largespecificsurfacearea,andexcellentconductivity.Notably,FeCoNialloysarewidelyrecognizedasefficientcatalystsforvariousreactionsowingtotheirsynergyincatalyticactivity.Inthisstudy,weinvestigatetheeffectofintroducingFeCoNiandNintographeneontheORRactivity. Methods: TheDFTcalculationswereperformedusingViennaAbinitioSimulationPackage(VASP)withthegeneralizedgradientapproximation(GGA)andtheprojectoraugmentedwave(PAW)method.ThePerdew-Burke-Ernzerhof(PBE)functionalwasusedforexchange-correlation.Apristinegraphenestructurewasfirstoptimized,followedbytheintroductionofFeCoNiandNdopants.ThefreeenergycalculationswereconductedtoevaluatetheORRactivity.ThereactionpathwayandadsorptionenergywerecalculatedusingtheGibbsfreeenergyequation. ResultsandDiscussion: ThecalculatedfreeenergydiagramssuggestthatthecodopingofFeCoNiandNenhance