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NH_3与CaH_2反应机理的密度泛函理论研究.docx

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NH_3与CaH_2反应机理的密度泛函理论研究 Title:DensityFunctionalTheory(DFT)StudyoftheReactionMechanismbetweenNH3andCaH2 Abstract: ThereactionmechanismbetweenNH3(ammonia)andCaH2(calciumhydride)playsacrucialroleinunderstandingthesynthesisanddecompositionofhydrogenaswellastheapplicationofammoniaasahydrogencarrier.Inthisstudy,weemploydensityfunctionaltheory(DFT)calculationstoinvestigatethereactionmechanismbetweenNH3andCaH2attheatomiclevel.Thestructures,energies,andelectronicpropertiesofthereactants,intermediates,andtransitionstatesinvolvedinthereactionareexplored,providingdetailedinsightsintothisimportantreaction.TheresultsofthisstudycontributetothefundamentalunderstandingoftheNH3-CaH2reactionandcanguideexperimentalstudiesforfurtherexplorationandimprovementofhydrogenstoragematerials. 1.Introduction: Theincreasingdemandforcleanandrenewableenergysourceshasbroughtattentiontohydrogenasanalternativefuel.Ammonia(NH3)hasbeenconsideredasapotentialhydrogencarrierduetoitshighenergydensityandeaseofstorage.CaH2hasemergedasapromisingmaterialforammonia-basedhydrogenstorage,asithasahighhydrogenstoragecapacity.However,thereactionmechanismbetweenNH3andCaH2isstillnotfullyunderstood.Thus,asystematictheoreticalinvestigationisrequiredtogainabetterunderstandingofthereactionmechanismandassociatedproperties. 2.TheoreticalBackground: 2.1DensityFunctionalTheory(DFT): DFTisapowerfulcomputationaltoolthatallowsustocalculatenumerouselectronicandatomicpropertiesofmoleculesandmaterials.BysolvingtheKohn-Shamequation,DFTcanprovideinsightsintomolecularstructures,reactionmechanisms,andenergetics. 3.Methodology: 3.1ComputationalDetails: DFTcalculationswereperformedusingappropriatefunctionalsandbasissets.TheinitialstructuresofthereactantsandintermediateswereoptimizedusingDFT,followedbythecalculationofenergyandelectronicproperties.Transitionstatesearchwasconductedtoidentifytheenergybarriersduringthereaction. 4.ResultsandDiscussion: 4.1ReactantandProductAnalysis: ThegeometriesandenergiesoftheNH3andCaH2moleculesarestudiedtoest