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500 个结果
  • 简介:应用量子化学从头计算和密度泛函理论(DFT)对HO2+C2H2反应体系反应机理进行了研究.在B3LYP/6-311G**和CCSD(T)/6-311G**水平上计算了HO2+C2H2反应二重态反应势能面.计算结果表明,主要反应方式为自由基HO2H原子和C2H2分子中C原子结合,经过一系列异构化,最后分解得到主要产物P1(CH2O+HCO).此反应是放热反应,化学反应热为-321.99kJ.mol-1.次要产物为P2(CO2+CH3),也是放热反应.

  • 标签: 密度泛函理论 HO2+C2H2 势能面 反应机理
  • 简介:A60%Fe/Al2O3catalystwaspreparedbytheco-precipitationmethod.ItwasreducedbyH2toproducemetallicFe,whichwasthensulfidedbyCS2toFe0.96SandFe3S4orphosphidedbytriphenylphosphine(PPh3)inliquidphasestoFe2PandFeP.Itwasfoundthattheironsulfides(Fe0.96SandFe3S4)exhibitedthelowactivityforthehydrodesulfurization(HDS)reactions.TheHDSactivitywasalsolowontheFe(metal)/Al2O3andFe2P/Al2O3catalystssincetheywereconvertedintoFe0.96SandFe3S4duringtheHDSreactions.Incontrast,theFeP/Al2O3wasfoundtobestableandactivefortheHDSreactions.Inparticular,FeP/Al2O3possessedsignificantlysmallerFePparticlesthanFeP/C,leadingtothesignificanthigherHDSactivityofFeP/Al2O3thanFeP/C.

  • 标签: Fe2P/Al2O3 CATALYST FeP/Al2O3 CATALYST Liquid phase
  • 简介:Liquid-phase-exfoliationtechnologywasutilizedtopreparelayeredMoS2,WS2,andMoSe2nanosheetsincyclohexylpyrrolidone.Thenonlinearopticalresponseofthesenanosheetsindispersionswasinvestigatedbyobservingspatialself-phasemodulation(SSPM)usinga488nmcontinuouswavelaserbeam.ThediffractionringpatternsofSSPMwerefoundtobedistortedalongtheverticaldirectionrightafterthelasertraversingthenanosheetdispersions.Thenonlinearrefractiveindexofthethreetransitionmetaldichalcogenidesdispersionsn2wasmeasuredtobe10-7cm2W-1,andthethird-ordernonlinearsusceptibilityχ(3)10-9esu.TherelativechangeofeffectivenonlinearrefractiveindexΔn2e∕n(2e)oftheMoS2,WS2,andMoSe2dispersionscanbemodulated0.012–0.240,0.029–0.154,and0.091–0.304,respectively,bychangingtheincidentintensities.Ourexperimentalresultsimplynovelpotentialapplicationoftwo-dimensionaltransitionmetaldichalcogenidesinnonlinearphasemodulationdevices.

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  • 简介:在有ArSSArTHFSmI2反应生产了二binuclear钐thiolate建筑群[(THF)3I2-Sm(-SAr)]2[Ar=Ph(1),4-Me2NC6H4(2)]在高收益。2结构被单个水晶X光检查晶体学描绘。2水晶与空格组和a=0.95705(13)一起属于三斜晶系系统nm,b=1.22287(14)nm,c=1.26450(14)nm,=64.194(11)??匭吗??v??

  • 标签: 硫醇盐 合成方法 晶体结构 结构化学
  • 简介:有N-(2-propionic酸)新奇金轧(III)建筑群-salicyloylhydrazone(C10H10N2O4,H3L)并且1,10-phenanthroline(C12H8N2,phen)被准备并且描绘。水晶结构[Gd(H2L)(HL)-(H2O)3]2潲楰湯捩???慳楬祣潬汹?票牤穡湯??ㄠ??桰湥湡桴潲楬敮???????楢慯瑣癩瑩?

  • 标签: 邻二氮杂菲 晶体结构 X射线衍射 三斜晶系
  • 简介:利用水热法首次合成了具有两种配位环境Cd原子新型杂多蓝化合物[NH3(CH22NH3]5[Cd(H2O)][CdMo12^vO30(HPO4)6(H2PO4)2]·5H2O.通过元素分析、ICP、TG和X射线单晶衍射确定了其组成,使用IR和EPR进行了结构表征.通过N2吸附脱附测定了比表面积和孔径,为催化研究提供了基础数据.结果表明:该晶体为三斜晶系,P-1,空间群;晶胞参数a=1.2002(2)nm,b=1.4651(3)nm,c=2.1192(4)nm,V=3.5642(12)nm^3,p=83.01(3)°,Z=2,F(000)=2932,R1=0.0300,wR2=0.0716.

  • 标签: 杂多蓝 水热合成 晶体结构 中孔材料
  • 简介:In[1],ShenGuangyuconstructedseveralclassesofnewsimpleLiealgebrasofcharacteristic2,whicharecalledthevariationsofG2.Inthispaper,theauthorsinvestigatetheirderivationalgebras.ItisshownthatG2anditsvariationsallpossessuniquenondegenerateassociativeforms.TheauthorsalsofindsomenonsingularderivationsofViGfori=3,4,5,6,andtherebyconstructsomeleft-symmetricstructuresonViGfori=3,4,5,6.Someerrorsaboutthevariationsofsi(3,F)in[1]arecorrected.

  • 标签: 变分 导子代数 结合型 左对称结构 LIE代数 特征
  • 简介:Theobjectinthispaperistoconsidertheproblemofexistence,uniqueness,explicilrepresentationof(0,2)-interpolationonthezerosof(1-x2)Pn-1(x)/xwhennisodd,wherePn-1denotesLegendrepolynomialofdegreen-1,andtheproblemofconvergenceofinterpolatorypolynomials.

  • 标签: INTERPOLATION CONST UNIQUENESS details polynomial arbitrary
  • 简介:1.日常生活中有关产品工艺处理,具有增大摩擦力功效是()A.旱冰鞋上装有滚轮B.鞋底做出凹凸不平花纹C.自行车轴加润滑油

  • 标签: 摩擦力 工艺处理 旱冰鞋 润滑油 自行车
  • 简介:ThispaperstudiestheelectronicstructureandnativedefectsintransparentconductingoxidesCuScO2andCuYO2usingthefirst-principlecalculations.Sometypicalnativecopper-relatedandoxygen-relateddefects,suchasvacancy,interstitials,andantisitesintheirrelevantchargestateareconsidered.Theresultsofcalculationshowthat,CuMO2(M=Sc,Y)isimpossibletoshown-typeconductivityability.ItfindsthatcoppervacancyandoxygeninterstitialhaverelativelylowformationenergyandtheyaretherelevantdefectsinCuScO2andCuYO2.Coppervacancyisthemostefficientacceptor,andunderO-richconditionoxygenantisitealsobecomesimportantacceptorandplaysanimportantroleinp-typeconductivity.

  • 标签: 多金属氧化物 电子结构 缺陷
  • 简介:ConsideringthatKBe2BO3F2(KBBF)isanoutstandingdeepultravioletcrystalwhichcangeneratetheshortestwavelengthsinsecondharmonicgenerationandsum-frequencygeneration,wereportthedeterminationofthenonlinearopticalcoefficientsoftheKBBFcrystal.Thed11coefficientwasdeterminedtobe0.49pm/VbytheMakerfringesmethodatthewavelength1064nm,whichisinagreementwellwiththetheoreticalvalue.

  • 标签: 非线性光学 KBe2BO3F2晶体 测量
  • 简介:Ru(bpy)_(3~(2+))electrochemiluminescence(ECL)wasappliedtodeterminationofrutin.ECLintensityofRu(bpy)_(3~(2+))couldbeenhancedinthepresenceofrutininbasicsolutiononplatinumelectrode.AtpH9.9,lightemissionintensitywasfoundtobelinearwithrutinintherangeof1-50mmol/L.

  • 标签: 联吡啶钌 电致化学发光 芸香苷 铂电极
  • 简介:Theeffectofbismuth(Bi)forbothVO2+/VO2+andV3+/V2+redoxcouplesinvanadiumflowbatteries(VFBs)hasbeeninvestigatedbydirectlyintroducingBionthesurfaceofcarbonfelt(CF).TheresultsshowthatBihasnocatalyticeffectforVO2+/VO2+redoxcouple.Duringthefirstchargeprocess,BiisoxidizedtoBi3+(neverreturnbacktoBimetalinthesubsequentcycles)duetothelowstandardredoxpotentialof0.308V(vs.SHE)forBi3+/BiredoxcouplecomparedwithVO2+/VO2+redoxcoupleandBi3+exhibitno(orneglectable)electro-catalyticactivity.Additionally,therelationshipbetweenBiloadingandelectrochemicalactivityforV3+/V2+redoxcouplewasstudiedindetail.2wt%Bi-modifiedcarbonfelt(2%-BiCF)exhibitsthehighestelectrochemicalactivity.Usingitasnegativeelectrode,ahighenergyefficiency(EE)of79.0%canbeachievedatahighcurrentdensityof160mA/cm2,whichis5.5%higherthanthepristineone.Moreover,theelectrolyteutilizationratioisalsoincreasedbymorethan30%.Eventhecelloperatedat140mA/cm2forover300cycles,theEEcanreach80.9%withoutobviousfluctuationandattenuation,suggestingexcellentcatalyticactivityandelectrochemicalstabilityinVFBs.

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  • 简介:Inthiswork,theinfluenceofCO2onthestructuralvariationandcatalyticperformanceofNa2WO4/Mn/SiO2foroxidativecouplingofmethanetoethylenewasinvestigated.ThecatalystwaspreparedbyimpregnationmethodandcharacterizedbyXRD,RamanandXPStechniques.AppropriateamountofCO2inthereactantgasesenhancedtheformationofsurfacetetrahedralNa2WO4speciesandpromotedthemigrationofOinMOx,Na,Wfromthecatalystbulktosurface,whichwerefavorableforoxidativecouplingofmethane.WhenthemolarratioofCH4/O2/CO2was3/1/2,enrichedsurfacetetrahedralNa2WO4speciesandhighsurfaceconcentrationofOinMOx,Na,Wweredetected,andthenhighCH4conversionof33.1%andhighC2H4selectivityof56.2%wereobtained.WithfurtherincreaseofCO2inthereagentgases,thecontentofactivesurfacetetrahedralNa2WO4speciesandsurfaceconcentrationofOinMOx,Na,Wdecreased,whilethatofinactivespecies(MnWO4andMn2O3)increaseddramatically,leadingtolowCH4conversionandlowC2H4selectivity.ItcouldbespeculatedthatNa2WO4crystalwastransformedintoMnWO4crystalwithexcessiveCO2addedunderthereactionconditions.PretreatmentofNa2WO4/Mn/SiO2catalystbymoderateamountofCO2beforeOCMalsopromotedtheformationofNa2WO4species.

  • 标签: 结构变化 催化剂 甲烷氧化偶联 Na2WO4 MN2O3
  • 简介:Thetitlecomplex,[La(baec)1/2(H2btec)1/2(H2O)]n(H4btec=1,2,4,5-benzenetetracarboxylicacid)(1)wassynthesizedbythehydrothermalreactionof1,2,4,5-benzenetetracarboxylicdianhydridewithLa(NO3)3·6H2OinH2O,andcrystallizesinthetriclinicsystem,spacegroupP-1withα=0.64403(3)nm,b=0.94500(4)nm,c=0.96380(5)nm,α=88.535(2)°,β=100.314(2)°,γ=76.6470(10)°,V=1.69968(10)nm^3,Z=2,andfinalR=0.0274,Rw=0.0735.In1,eachLa(Ⅲ)ioniscoordinatedbyeightoxygenatomsfromsixcarboxylategroupsandonecoordinatedwatermolecule.TwodifferentcoordinstionmodesofH4btecwerePresentinthestructure,oneofwhichcontainstwoprotonatedcarboxylategrougpstobalancethecharge.

  • 标签: 水热合成 镧配合物 结构 1 2 4 5-苯四羧酸
  • 简介:用微波高温固相法合成了Er^3+单掺Lu2O3,Li^+与Er^3+共掺Lu2O3及Li^+,Zn^2+,Mg^2+掺杂Lu2O3∶Er^3+荧光粉。实验表明金属离子Li^+、Zn^2+、Mg^2+、Er^3+掺杂Lu2O3,不影响Lu2O3立方晶相。扫描电子显微镜测量表明,Li^+掺杂可以有效改善粉体分散性和形貌,Li^+,Zn^2+,Mg^2+共掺杂获得粉体颗粒分布更加均匀,粒径范围为80~100nm。379nm激发下,Li^+与Er^3+共掺样品发光较单掺Er^3+样品在565nm处发光增强了4.5倍,而Li^+、Zn^2+、Mg^2+与Er^3+共掺样品较其发光增强5.3倍。980nm激发下,Li^+与Er^3+共掺样品,Li^+、Zn^2+、Mg^2+与Er^3+共掺样品发光分别比单掺Er^3+样品在565nm处发光增强23倍与39倍,在662nm处发光强度分别增强20倍与43倍。379nm激发下,较单掺Er3+样品,掺杂Li^+样品和Li^+,Zn^2+,Mg^2+和Er^3+共掺样品荧光寿命均有所增加,而Zn^2+、Er^3+共掺及Mg^2+、Er^3+共掺样品荧光寿命则有所缩短。

  • 标签: 微波高温固相法 Li^+ Zn^2+ Mg^2+掺杂Lu2O3∶Er^3+荧光粉 发光强度 上转换发光 荧光寿命