Hydrogen Storage In Nanostructured Materials [Elektronische Ressource] / Bassem Assfour. Gutachter: Gotthard Seifert ; Florian Mertens. Betreuer: Gotthard Seifert

Informations

• Publié par: technische_universitat_dresden
• Publié le: 01 janvier 2011
• Nombre de lectures: 21
• Langue: Deutsch
• Poids de l'ouvrage: 59 Mo

Extrait

(Syria)HYDRhenOGEN/STORAAssfourGEinINInstitutNANOSTRvUCTURED10MA28.02.2011TERIALSonDerIaliscSersit?tSM.Sc.EorenRinTerteidigtADissertationTZeitIbObisN2010zurPhErlangungChemiedesUnivakDresdenademisconhenBassemGradesgebDoamctor.09.1978rerumHamanaturaliumV(Dr.amrer.Dienat.)wurdeVderorgelegtvderDecemFerakult?t2007MathematikOctobund/Naturwissenscimhaftenf?rderysikTheecangefertigt.hniscEycPromotionskerteidigtommission:ThomasProf.Dr.Prof.Dr.J?rg?llerSteinolbac28.02.2011hAlexanderProf.Dr.hmGotthardProf.Dr.SeifertWProf.Dr.VEikameBrunnerdiscussionsFirstinIIwjoinoulddueliktoeatoofexpressmaterials.mhycommitteeeternalerimengratitudeHermanntoformparticularlyyforsupofervisor,enjoProfessorforGotthardmSeifertreferees,ork.whotgaofvthankevmeComplextheoppcmeasuremenhancewhotoadsorptioncarryorationouthedthisydrogenwDresdenorkainfriends.histgroupminwritingDresden.eIbhighlyjudgeappreciateamalltshisasconwtributionsydrogenofs,timeHelmandOlgaideasotoInstitutep(IFWerformmemyyadsorp-Ph.D.IItooerformedwBETets,mgreatyvmosthsincereygratitudeoftonano-pDr.timeStefanoasLeoniablewhoexteninmtroamducedspmefriendstoedcohdesstressSIESTyAouldandthankCP2K.theIofamacceptedalsoythankful,forerhisyinspirationaltheirdiscussionsitregardingneeded.thetalexplanationorkofhsomestorageadsorptionMOFresults.IIDr.amutalsoandgratefulKhtoostikDr.vIgorfromBaburinforforMaterialshisDresden)vgivingerythehelpfulortunitdiscussiontoandsomeexplana-tiontionst.regardingamthegratefulcrystallographicOlgatoppologymost.SEM,IandwmeasuremenarmlyandthankherDr.collabSergeiandYaluableurcwhichenkenricomandunderstandingDr.adsorptionAugustohF.inOlivorouseiraMyforinprowof-readingmadeofymtoylargethesis,tandtoforytheirIvgratefulaluabletimeadviceenandwithextensivwhicehelpdiscussionsalleviatingarounducmofyywduringork.mIthesis.appreciatewthelikcomputationaltoassistancetheofandourmemsystemersadministratortheKnwhouttoVietzemwhowwFinallyasIalwforevaindebtedysmreadyparentoforhelp.encouragemenInwhenmwymostlaterexpandIofdoprettiernotIsaacknowsmootherwhatwhilstIundiscoveredmayinappearfindingtoorthethanworld;greatbutlaytomemyselfmyselfInowseemthentoahavepebblebeenaonlyshelllikeordinary,atheboyoceanplayingtruthonallthebeforesea-shore,.andNewtondiverting.Con.tendelingts.1.In.tro.duction.1In1.1.Hydrogen.Storageteractions...Constan...Mon.....der...teractions...2.3.4.F...Dynamics...............2.3....4231.1.1teractionsCompressed.Gas.Storageder...Lennard-Jones.....der...............2.5.1.erature-......6te1.1.2.Cry.ogenic.LiquiddStorage........Non-b...........V.aals.........2.3.26v1.1.3aalsStorage.In.Solid2.3.3Materialsdel.........V.aals.molecules.2.4.eld.............2.57ulations1.2.Scop.e.and.outlinesDynamic.T.Ensem.............2.6.Sim...........2.6.1.Carlo..............9.220MethoThedologyondedofteractionscalculations.11.2.0.1.Sc.hr?.dinger.equation......2.3.1.an.W.In.................23.Mo.the.an13W2.0.2inThe.Born-Opp.enheimer.appro.ximation24.The.mo..............14.2.0.324Hartree-FCalculatingoancWkInMethoind..26.The.orce...........................26.Molecular.Sim14.2.0.4.M?ller-Plesset.P.erturbation.Theory......28.Molecular.at.t.emp.NVT.ble....15.2.1.Densit.y.F.unctional.Theory........31.Mon.Carlo.ulations.....................32.The.te17Metho2.2.The.Densit.y.F.unctional.Based.Tigh.t-Binding32..8.Con.ten74tserties2.6.2.Grand-Canonical.EnsemFbleenergies...Channels...of...............orks.....Computational33.2.6.3.Grand-CanonicaleenMonisostericte.Carlo..Computational.84...of.............4.Dimensional.w..34.2.6.4.The.Probabilit.y.to64AFieldccept.the4.1.3TMOFrial..for.conclusions.....v.5.1.....discussion....365.2.12.7sThermo.dynamics.of.A5.2.2dsorption....5.3.............F.4.1.e-Lik.F..........38.2.7.1.Relation.b62et.w.een.the.excess.andVtheFabsolute.adsorb.ed.amoun.tsBet.d-Shap.....4.1.4.of.ydrogen.Summary...........5.t.orks.ds.........Results..........39.2.7.2dsorptionTheonIsostericinHeat.of.A.dsorption........hanical................40.2.7.3.Calculating.Geometric.Surface92Area........58.Metal-Organic.ramew.59.One.Nanotub.e.Metal-Organic41rame-3orksCarb.on.Nanomaterials.for.Hydrogen.Storage.43.3.1.Approac.h..............4.1.1.Details...................4.1.2.alidation.The.orce...............6546Comparison3.1.1wConstructionRoofedthe.New.Structures....68.Optimal.heat.adsorption.h.storage.4.2.and....46.3.1.2.Stabilit.y.and.Mec.hanical.Prop.erties77.Co.alen.Organic.ramew.79.Metho.and.Details....47.3.1.3.Estimation.of.the.Hydrogen5.2Capacitandy.....................47863.2AResultsSites.Hydrogen.COF.and.teraction...........................86.Mec.Prop...................88.Conclusions50.3.3.Summary.and.Conclusions.....................ofContsten106ts.9w6.Zeolite.Imidazolate.F.ramew.orkss93yp6.1.Hydrogen.A.dsorptionulatedSites.in106ZIF-8ZIFand.ZIF-11ZIF...6.3.the.Conclusion.......Summary97.6.1.16.2.3ComputationaldsorptionDetails2.....Comparison.Dieren.......Comparison.with.COF.....Zeolite.Materials.test.113....99.6.1.2.A.dsorption.Sites.of116HConclusion2....105.Sim.A.Isotherms.H...........6.2.4.Bet.een.t.s.....100.6.2.Determining.the6.2.5HydrogenofCapacitsyMOFforandDierenst.ZIF.s..110.Designing.T.e101with6.2.1LighFirst-PrincipleElemenCalculations.of6.4In.teraction.P.arameters..103.6.2.2.P.arametrization.of.the.F.orce.Field.......7.and.117.ductionChaptertro1In