碱金属掺杂单壁氮化硼纳米管阵列储氢的理论分析-theoretical analysis of hydrogen storage in alkali metal doped single-walled boron nitride nanotube arrays.docxVIP

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碱金属掺杂单壁氮化硼纳米管阵列储氢的理论分析-theoretical analysis of hydrogen storage in alkali metal doped single-walled boron nitride nanotube arrays.docx

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碱金属掺杂单壁氮化硼纳米管阵列储氢的理论分析-theoretical analysis of hydrogen storage in alkali metal doped single-walled boron nitride nanotube arrays

AbstractAbstractThestructureofBoronNitrideNanotubes(BNNTs)andtheresearchdevelopmentofhydrogenstorageinBNNTsarefirstlygeneralizedinthisarticle.Basedonthese,threealkali-dopedschemesarepresented,andthegrandcanonicalMonteCarlo(GCMC)methodisusedtosimulatethehydrogenphysisorptioninalkali-dopedSingleWalledBoronNitrideNanotubeArray(alkali-dopedSWBNNTA).Somenewimportantresultsareobtained,andafutureworkschemeisgiven.ThemaincontentsareasfollowsThedevelopmentofexperimentalandtheoreticalinvestigationforhydrogenstorageinBNNTsisreviewedbriefly.Thetheoreticalmechanism,researchmethodsandactualeffectabouthydrogenstorageinSWBNNTAaregeneralized.Atnormaltemperatureandmoderatepressure,thehydrogenphysisorptioninalkali-dopedSWBNNTAissimulatedindetailbyGCMCmethod.H2averagenumberdensityandweightpercentarerespectivelyusedtoexpressthehydrogenstoragecapacityfordiscussingtheinfluenceofdifferentalkalimetaldopingschemesonhydrogenphysisorptioninalkali-dopedSWBNNTA.Thecomputationalresultsshowthatthehydrogenstoragecapacityofalkali-dopedSWBNNTAismarkedlyaffectedbythedopedsitesofalkalimetalatoms,andismorethanthatofundopedSWBNNTA.Byvaryingtubediameterandtubespacing,thechangeofhydrogenstoragecapacityofalkali-dopedSWBNNTAisinvestigated.ItisclearthatatnormaltemperatureandmoderatepressurewiththebestdopingschemeandthereasonablecontrolofSWBNNTA’sstructureandsize,thehydrogenstoragecapacityofalkali-dopedSWBNNTAcanreachandexceedthe2015target,whichispresentedbytheU.S.DepartmentofEnergy.Beforeandafteralkalimetaldoping,thechangesofLennard-JonespotentialwellsoutsideandinsidetheSWBNNTsareanalyzed.Theresultsindicatethatwhyalkali-dopingcanincreasethehydrogenstoragecapacityofSWBNNTA.Bycomparingthedopingeffectsofdifferentalkalimetalatoms,aselectionruleforalkalimetalatomsispresented.Itprovidedatheoreticalargumentforexperimentalstudyonhydrogenstorageinalkali-dopedSWBNNTA.iiAbstractLastly,asummaryofmyformerworkandaproposalofthefollowingworkaregiven.Keywords:alkalimetal;doping;boronnitridenanotubes;physisorption;hydrogenstor