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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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氨硼烷低温和室温结构的第一性原理计算
Keywords: 材料科学基础学科,？？氨硼烷,？第一性原理,？晶体结构,？？储氢材料
Abstract:
？采用第一性原理平面波赝势方法研究了两种氨硼烷结构(pmn21及p42cm)的晶格参数、电子结构以及动力学性质。结果表明,pmn21结构的能量低于p42cm结构,与实验观测结果相符,即低温相为pmn21结构而室温相为p42cm结构。pmn21到p42cm相变所引起的结构变化主要体现为氨硼烷分子间双氢键键长显著增加,而分子内部化学键键长变化不大。根据电子态密度分析了氨硼烷的成键状态。氨硼烷室温相的xrd图谱和ftir图谱的理论预测结果与实验结果符合得较好。
| [1] | 7a.m.seayad,d.m.antonelli,recentadvancesinhydrogenstorageinmetalcontaininginorganicnanostructuresandrelatedmaterials,advancedmaterials,16(9/10),765(2004)
|
| [2] | 8s.orimo,y.nakamori,j.r.eliseo,a.zuttel,c.m.jensen,complexhydridesforhydrogenstorage,chem.rev.,107(10),4111(2007)
|
| [3] | 9p.wang,x.d.kang,hydrogen–richboron–containingmaterialsforhydrogenstorage,daltontransactions,40,5400(2008)
|
| [4] | 10a.gutowska,l.li,y.shin,c.wang,x.li,j.linehan,r.smith,b.kay,b.schmid,w.shaw,m.gutowski,t.autrey,nanoscaffoldmediateshydrogenreleaseandthereactivityofammoniaborane,angew.chem.,44,23,3578(2005)
|
| [5] | 11taozhanliang,pengbo,liangjing,chengfangyi,chenjun,progressinresearchofhighdensityhydrogenstoragematerials,materialschina,28(7–8),26(2009)
|
| [6] | j.am.chem.soc.,130,1798(2008)
|
| [7] | 17m.ramzan,f.silvearv,a.blomqvist,r.h.scheicher,s.lebegue,r.ahuja,structuralandenergeticanalysisofthehydrogenstoragematerialslinh2bh3andnanh2bh3fromabinitiocalculations,phys.rev.b,79,132102(2009)
|
| [8] | 18h.wu,w.zhou,t.yildirim,alkaliandalkaline–earthmetalamidoboranes:structure,crystalchemistry,andhydrogenstorageproperties,j.am.chem.soc.,130,14834(2008)
|
| [9] | 24g.wolf,j.c.vanmiltenburg,u.wolf,thermochemicalinvestigationsonborazane(bh3–nh3)inthetemperaturerangefrom10to289k,thermochimicaacta,317,111(1998)
|
| [10] | 25n.j.hess,m.e.bowden,v.m.parvanov,c.mundy,s.m.kathmann,g.k.schenter,t.autrey,spectroscopicstudiesofthephasetransitioninammoniaborane:ramanspectroscopyofsinglecrystalnh3bh3asafunctionoftemperaturefrom88to330k,j.chem.phys.,128,034508(2008)
|
| [11] | 26n.j.hess,g.k.schenter,m.r.hartman,l.l.daemen,t.proffen,s.m.kathmann,c.j.mundy,m.hartl,d.j.heldebrant,a.c.stowe,t.autrey,neutronpowderdiffractionandmolecularsimulationstudyofthestructuralevolutionofammoniaboranefrom15to340k,j.phys.ch.a,113,5723(2009)
|
| [12] | 27j.b.yang,j.lamsal,q.cai,w.j.james,w.b.yelon,structuralevolutionofammoniaboraneforhydrogenstorage,appl.phys.l,92,091916(2008)
|
| [13] | 28yangjinbo,yelonwb,jameswj,neutrondiffractionstudiesofnovelcomplexhydrides,materialschina,28(12),15(2009)
|
| [14] | (杨金波,yelonwb,jameswj,新型储氢材料的中子衍射研究,中国材料进展,28(12),15(2009))
|
| [15] | 32e.c.reynhardt,c.f.hoon,moleculardynamicsandstructuresofamineboranesofthetyper3n.bh3.nmrinvestigationofh3nbh3,journalofphysicsc:solidstatephysics,16,32,6137(1983)
|
| [16] | 33m.e.bowden,g.j.gainsford,w.t.robinson,roomtemperaturestructureofammoniaborane,aust.j.chem.,60,149(2007)
|
| [17] | 34c.miranda,g.ceder,abinitioinvestigationofammonia–boranecomplexesforhydrogenstorage,j.chem.phys.,126(18),184703(2007)
|
| [18] | 35v.m.parvanov,g.k.schenter,n.j.hess,l.l.daemen,m.hartl,a.c.stowe,d.m.camaioni,t.autrey,materialsforhydrogenstorage:structureandhynamicsofboraneammoniacomplex,daltontransactions,2008,4514
|
| [19] | 36c.a.morrison,m.m.siddick,dihydrogenbondsinsolidbh3nh3,angew.chem.,43,4780(2004)
|
| [20] | 1m.g.schultz,t.diehl,g.p.brasseur,w.zittel,airpollutionandclimateforcingimpactsofaglobalhydrogeneconomy,science,302(5645),624(2003)
|
| [21] | 2s.satyapal,j.petrovic,c.read,g.thomas,g.ordaz,theu.s.departmentofenergysnationalhydrogenstorageproject:progresstowaresmeetinghydrogen–poweredvehicle
|
| [22] | requirements,catalysistoday,120(3–4),246(2007)
|
| [23] | 3t.b.marder,willwesoonbefuelingourautomobileswithammoniaborane,angew.chem.,46(43),8116(2007)
|
| [24] | 4editedbyu.s.departmentofenergy,washington,dc,p.3.3.(2007)http://www1.eere.energy.gov/hydrogenandfuelcells/mypp
|
| [25] | 5l.schlapbach,a.zuttel,hydrogenstoragematerialsformobileapplications,nature,2414(6861),353(2001)
|
| [26] | 6w.grochala,p.p.edwards,thermaldecompositionofthenon–interstitialhydridesforthestorageandproductionofhydrogen,chem.rev.,104(3),1283(2004)
|
| [27] | (陶占良,彭博,梁静,程方益,陈军,高密度储氢材料研究进展,中国材料进展,28(7--8),26(2009))
|
| [28] | 12chenjun,zhumin,progressinresearchofhydrogenstoragematerialswithhighcapacity,materialschina,28(5),2(2009)
|
| [29] | (陈军,朱敏,高容量储氢材料的研究进展,中国材料进展,28(5),2(2009))
|
| [30] | 13f.h.stephens,v.pons,r.t.baker,ammonia–borane:thehydrogensourceparexcellence?daltontransactions,2613(2007)
|
| [31] | 14z.xiong,c.k.yong,g.wu,p.chen,w.shaw,a.karkamkar,t.autrey,m.o.jones,s.r.johnson,p.p.edwards,w.i.f.david,high–capacityhydrogenstorageinlithiumandsodiumamidoboranes,naturematerials,7,138(2008)
|
| [32] | 15j.spielmann,s.harder,hydrogeneliminationinbulkycalciumamidoboranecomplexes:isolationofacalciumborylamidecomplex,j.am.chem.soc.,131,5064(2009)
|
| [33] | 16x.yang,m.b.hall,thecatalyticdehydrogenationofammonia–boraneinvolvinganunexpectedhydrogentransfertoligatedcarbineandsubsequentcarbon–hydrogenactivation,
|
| [34] | 19r.j.keaton,j.m.blacquiere,r.t.baker,basemetalcatalyzeddehydrogenationofammonia–boraneforchemicalhydrogenstorage,j.am.chem.soc.,129,1844(2007)
|
| [35] | 20a.feaver,s.sepehri,p.shamberger,a.stowe,t.autrey,g.z.cao,coherentcarboncryogel–ammoniaboranenanocompositesforh2storage,j.phys.ch.b,111,7469(2007)
|
| [36] | 21m.e.bluhm,m.g.bradley,r.butterick,u.kusari,l.g.sneddon,amineborane–basedchemicalhydrogenstorage:enhancedammoniaboranedehydrogenationinionicliquids,j.am.chem.soc.,128,7748(2006)
|
| [37] | 22f.h.stephens,r.t.baker,m.h.matus,d.j.grant,d.a.dixon,acidinitiationofammonia–boranedehydrogenationforhydrogenstorage,angew.chem.,46,746(2007)
|
| [38] | 23d.w.himmelberger,c.w.yoon,m.e.bluhm,base–promotedammoniaboranehydrogen–release,j.am.chem.soc.,131(39),14101(2009)
|
| [39] | 29w.t.klooster,t.f.koetzle,p.e.m.siegbahn,t.b.richardson,r.h.crabtree,studyofthen–h–h–bdihydrogenbondincludingthecrystalstructureofbhnhbyneutrondiffraction,j.am.chem.soc.,121,6337(1999)
|
| [40] | 30y.lin,w.l.mao,v.drozd,j.chem,l.l.daemen,ramanspectroscopystudyofammoniaboraneathighpressure,j.chem.phys.,109,234509(2008)
|
| [41] | 31c.f.hoon,e.c.reynhardt,moleculardynamicsandstructuresofamineboranesofthetyper3n.bh3.x–rayinvestigationofh3nbh3at295kand110k,journalofphysicsc:solidstatephysics,16,32,6129(1983)
|
| [42] | 37g.kress,j.furthmuller,efficientiterativeschemesforabinitiototal–energycalculationsusingaplane–wavebasisset,phys.rev.b,54,11169(1996)
|
| [43] | 38g.kress,j.furthmuller,efficiencyofab–initiototalenergycalculationsformetalsandsemiconductorsusingaplane–wavebasisset,comput.mater.sci.,6,15(1996)
|
| [44] | 39d.west,s.limpijumnong,s.b.zhang,bandstructuresandnativedefectsofammoniaborane,phys.rev.b,80,064109(2009)
|
| [45] | 40s.m.lee,x.d.kang,p.wang,h.m.cheng,y.h.lee,acomparativestudyofthestructural,electronic,andvibrationalpropertiesofnh3bh3andlinh2bh3:theoryandexperiment,chem.phys.chem.,10(11),1825(2009)
|
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