简介：Thesolidaddofthefirstprotonatedzincoborophosphate,(H3O)Zn(H2O)2BP2O8·H2O(1),wassoventothermallysyn-thesizedbythereactionofZn(NO3)2·6H2OandH3BO3withH3PO4inamixedsolvent,andstructurallycharacterizedbysingle-ystalX-raydiffractionanalysis.ItcrystallizesinthehexagonalP6122,a=0.9604(4)nm,c=1.5297(6)nm,V=1.2218(8)nm^3,Dc=2.921g/cm^3,Z=6,F(000)=1080,μ=3.495mm^-1.Thestmchwefeaturesthatthetetrahedra-te-trahedrahdlcesinterconnectedbyoctahedraandstronghydro-gembondinteractionsformathree-dimensionalframework.Theprotonatedwatermoleculesarelocatedatuniquepositions.othercharacterizationsbyIRandthermalanalysisarealsode-scribed.

简介：Aquantumdynamiccalculationonafive-dimensionalO2/LiF（001）modelsystemisperformedusingthemulti-configurationtime-dependentHartreemethod.Theobtainedresultsshowthatthemechanismofrotationalanddiffractiveexcitationindetails:Comparisonwiththerotationalexcitedstate,theinitiallynon-rotationalstateisseentofavortheinelasticscatteringintherotationalexcitationprocess.Thesurfacecorrugationcandampthequantuminterferencesandproduceagreateramountofrotationalinelasticscatteringattheexpenseoftheelasticprocessintherotationalexcitationprocess.Thediffractionprocessandtheaverageenergytransferredintotherotationalanddiffractivemodearealsodiscussed.

简介：ＮＯＶＥＬＯＸＩＤＡＴＩＯＮＯＦＨＥＸＡＢＥＮＺＹＬＨＥＸＡＡＺＡ－ＩＳＯＷＵＲＴＺＩＴＡＮＥＢＹＭｅ２ＣＨＮＯ２／ＣｕＣｌ／Ｐｙ／Ｏ２ＸｉａｏＰｅｉＧＵＡＮ；ＨｏｎｇＹＡＮ；ＪｉａｎＧｕａｎｇＳＵＮ；ＹｏｎｇＺｈｏｎｇＹＵ(ＳｃｈｏｌｏｆＣｈｅ?..

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简介：TheeffectofthecoadsorptionofCOandO2ontheZiff-Gulari-BarshadsurfacecatalyticreactionsysteminstudiedbyMonteCarlosimulation.ThecoadsorptionofbothspeciesaddsanextrareactionsteptotheclassicalZiff-Gulari-Barshadmodel.Itisshownthatthesecond-orderphasetransitionfromthereactivestatetotheO-passivatedstateintheZiff-Gulari-Barshadmodeliseliminated,andtheproductionrateofCO2increaseslinearlyalongthefractionycoofCOingasphasewhenitislow,inagreementwithexperimentalresults.WealsofindthattheincreaseoftheprobabilityofthecoadsorptionleadstothedecreaseofthecriticalvalueofycoofthediscontinuousphasetransitiontotheCO-passivatedstate.

简介：Asasuccessiveworkofourpreviouspaper,^1theelectrontransfermatrixelement(Vrp)intheoxidationofthesimplifiedmodelmoleculeofα-aminocarbon-centeredradicalbyO2hasbeeninvestigatedwithabinitiocalculationatthelevelofUHF/6-31G**.Basedontheoptimizedgeometriesofthereactgantandtheion-paircomplexobtainedpreviously,thereactionheatandtheiunerreorganizationenergyhavebeenobtainedbyconstructingthepotentialenergycurvesofreactantandproductstatesconsideringthesolventeffectwiththeconductor-likescreeningmodel(COSMO).ThesolventreorganizationenergyhasbeenestimatedusingLippert-Matagarelationship.ThecalculatedresultsshowthatthevalueofVrpisseveraltimeslargerthanthatofRT,whichmeansthatthemodelreactionisanadiabaticone.Theoreticalinvestigationindicatesthatthesolventeffectonthedirectelectrontransfer(ET)processofoxidationofα-aminocarbon-centeredradicalbyoxygenisremarkable.

简介：Usingfirst-principlescalculations,wesystematicallystudythedissociationsofO2moleculesondifferentultrathinPb（111）films.AccordingtoourpreviousworkrevealingthemolecularadsorptionprecursorstatesforO2,wefurtherexplorewhytherearetwonearlydegenerateadsorptionstatesonPb（111）ultrathinfilms,butnoprecursoradsorptionstatesexistingatallonMg（0001）andAl（111）surfaces.Thereasonisconcludedtobethedifferentsurfaceelectronicstructures.FortheO2dissociation,weconsiderboththereactionchannelsfromgas-likeandmolecularlyadsorbedO2molecules.WefindthattheenergybarrierforO2dissociationfromthemolecularadsorptionprecursorstatesisalwayssmallerthanthatfromO2gas.ThemostenergeticallyfavorabledissociationprocessisfoundtobethesameondifferentPb（111）films,andtheenergybarriersarefoundtobeinfluencedbythequantumsizeeffectsofPb（111）films.

简介：本文通过电化学测量（循环伏安法）和量子化学计算（CNDO/2法）对几种原子簇化合物[（MoS4）2FeL]3-（其中配位体L为O2CH3CN,O2,O）的氧化还原活性进行了研究.实验测量与理论计算所得结果相符.研究结果表明这几种阴离子的还原皆为不可逆的单电子转移过程.它们接受电子的能力按如下次序递增:[（MoS4）2FeO2CH3CN]3-<[（MoS4）2FeO2]3-<[（MoS4）2FeO]3-

简介：阴极材料李[CoxNiyMn1?x?y]为锂的O2第二等的电池被一条新线路作为一位先锋用分层的双氢氧化物(LDH)准备了。结果有-NaFeO2结构的分层的阶段在菱形的系统结晶，与有到0.47nm的夹层间距结束的空格组R-3m。X光检查光电子光谱学(XPS)被用来测量公司，Ni和Mn的氧化状态。在结构和李的电气化学的性质上改变Co/Ni/Mn比率的效果[CoxNiyMn1?x?y]O2被X光检查衍射和电气化学的测试调查了。产品表明了相当稳定的骑车行为，与为有Co/Ni/Mn=1/1/1的分层的材料的118mAh/g的一个可逆能力。

简介：ThecrystalgrowthprocessofZn(Leu)SO4·0.5H2OformwaterandacetonewasinvestigatedusingaCalvetmicrocalorimeter.Theheatandtherateofheatproductionduringthecrystalgrowthprocessat293.15K,295.15K,298.15Kand300.15Kweremensured.Onthebasisofexperimentalandcalculatedresults,therateconstantandthekineticparameters(theactivationenergies,thepre-exponential)duringthecrystalgrowthprocesswereobtained.Theresultsshowthatthecrystalgrowthprocesswereobtainged.TheresultsshowthatthecrystalgrowthprocessaccordedwiththeBurton-Cabrera-Franddislocationtheory.

简介：AlaminarpremixedPropane/Airflamewithafuelequivalenceratioof2.1wasemployedforanalysisofsootparticles.Zeroth-orderIognormaldistributions(ZOLD)wereusedintheanalysisofexperimentaldistributionphenomenaatdifferentresidencetimesduringsootformationintheflame.Rayleigh'stheoryandMie'sscatteringtheorywerecombinedwithagglomerateanalysisusingscatteringandextinctiondatatodeterminethefollowingsootcharacteristics:agglomerateparameters,volumetricfractions,massflowratesandsurfacegrowthrate.Sootdensitymeasurementswerecarriedouttodeterminedensityvariationsatdifferentstagesofgrowth.Themeasuredresultsshowthatmetricfractionandmassflowrateindicatethatthesurfacegrowthrateofsootparticlesexceedstheoxidationratesintheflamestudied.Thedataobtainedinthisworkwouldbeusedtostudysootoxidationrateunderflamingcondition.

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+的荧光粉。实验表明金属离子Li^+、Zn^2+、Mg^2+、Er^3+掺杂Lu2O3,不影响Lu2O3的立方晶相。扫描电子显微镜测量表明,Li^+掺杂可以有效改善粉体的分散性和形貌,Li^+,Zn^2+,Mg^2+共掺杂获得的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处的发光增强了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+共掺样品的发光分别比单掺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+的样品,掺杂Li^+的样品和Li^+,Zn^2+,Mg^2+和Er^3+共掺的样品荧光寿命均有所增加,而Zn^2+、Er^3+共掺及Mg^2+、Er^3+共掺样品的荧光寿命则有所缩短。

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简介：通过Cu纳米颗粒掺杂制备了Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2三元正极材料,并通过调节Cu的掺杂量,讨论了Cu的掺入对Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2三元正极材料晶体结构、表面形貌、电化学性能和循环性能等一系列性能的影响,铜掺杂量为x=0.01时,在0.2C倍率下的首次放电比容量达到了219.1mAh/g,经过50次充放电循环之后,剩余比容量为115.4mAh/g。最终结果为Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2中Cu的掺入量为x=0.01时,所得正极材料的电化学性能和循环性能最为优异。

简介：Three-dimensional(3D)flowerlikehierarchicalZn2GeO4andMn2+-dopedZn2GeO4microstructureshavebeenpreparedbyafacilehydrothermalapproach.X-Raydiffraction(XRD),fieldemissionscanningelectronmicro-scopy(FESEM),transmissionelectronmicroscopy(TEM)andphotoluminescence(PL)spectrometrywereemployedtocharacterizethesamples.SuchflowerlikehierarchicalZn2GeO4microstructureswithanaveragediameterof3―4μmwerefoundtobeconstructedbyabundantsinglecrystallinenanorodsofabout90nmindiameter.TheluminescentpropertiesofZn2GeO4:xMnphosphorswithdifferentcontentsofMn2+asanactivatorwereinvestigated.TheMn2+-dopedsamplesshowedgreenluminescencecorrespondingtothed-dtransitionofMn2+undertheirradiationofUVlight.Theredshift(from531nmto538nm)inλemwithincreasingMn2+contentwasobservedintheluminescentspectra,whichshouldbeattributedtoaweakcrystalfieldbecauseofthesubstitutionofZn2+byMn2+atadistortedtetrahedrallatticesite.

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简介：Quasiclassicaltrajectorycalculation(QCT)isusedfrequentlyforstudyingcollisionalenergytransferbetweenhighlyvibrationallyexcitedmoleculesandbathgases.Inthispaper,theQCToftheenergytransferbetweenhighlyvibrationallyexcitedC6F6andN2,O2andgroundstateC6F6wereperformed.TheresultsindicatethathighlyvibrationallyexcitedC6F6transferredvibrationalenergytovibrationaldistributionofN2,O2andgroundstateC6F6,sotheyareV-Venergytransfer.EspeciallyitismainlyV-VresonanceenergytransferbetweenexcitedC6F6andgroundstateC6F6,excitedC6F6transfersmorevibrationalenergytogroundstateC6F6thantoN2andO2.ThevaluesofQCT,-〈△Evib〉ofexcitedC6F6aresmallerthanthoseofexperiments.

简介：Theobjectinthispaperistoconsidertheproblemofexistence,uniqueness,explicilrepresentationof（0,2）-interpolationonthezerosof（1-x2）P_{n-1（x）/xwhennisodd,wherePn-1denotesLegendrepolynomialofdegreen-1,andtheproblemofconvergenceofinterpolatorypolynomials.}

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