简介：APt-MoO3/Ccatalyst,aimedtoeliminatetheharmfuleffectofsulfurdioxide（SCb）ontheperformanceofPtnanoparticles（NPs）forcatalysisofoxygenreductionreaction（ORR）inprotonexchangemembranefuelcells（PEMFC）,isdevelopedandcharacterizedbyTEM,XRDandXPS.TheresultsrevealthatPt-MoO3/Ccatalystexhibitsnotonlyahighercatalyticactivity,butalsoabetterSO2poisoningresistanceandabetterrecoveryperformancethanthecommercialPt/Ccatalystdoes.

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简介：InthispaperweusedMOF-5andCu3(BTC)2toseparateCO2/CH4andCH4/N2mixturesunderdynamicconditions.Bothmaterialsweresynthesizedandpelletized,thusallowingforameaningfulcharacterizationinviewofprocessscale-up.ThematerialswerecharacterizedbyX-raydiffraction(XRD)andscanningelectronmicroscopy(SEM).Byperformingbreakthroughexperiments,wefoundthatCu3(BTC)2separatedCO2/CH4slightlybetterthanMOF-5.BecausethecrystalstructureofCu3(BTC)2includesunsaturatedaccessiblemetalsitesformedviadehydration,itpredominantlyinteractedwithCO2moleculesandmoreeasilycapturedthem.Conversely,MOF-5withasuitableporesizeseparatedCH4/N2moreefficientlyinourbreakthroughtest.

简介：Theeffectofpromotercobaltandthesequencesofaddingcobaltandmolybdenumprecursorsontheperformanceofsulfur-resistantmethanationwereinvestigated.AllthesesampleswerepreparedbyimpregnationmethodandcharacterizedbyN2-adsorption,X-raydiffraction(XRD),temperature-programmedreduction(TPR)andlaserRamanspectroscopy(LRS).TheconversionsofCOforMo-Co/Al,Co-Mo/AlandCoMo/Alcatalystswere59.7%,54.3%and53.9%,respectively.Amongthesecatalysts,theMo-Co/AlcatalystpreparedstepwiselybyimpregnatingMoprecursorfirstlyshowedthebestcatalyticperformance.Meanwhile,theconversionsofCOwere48.9%forMo/Alcatalystand10.5%forCo/Alcatalyst.TheadditionofcobaltspeciescouldimprovethecatalyticactivityofMo/Alcatalyst.TheN2-adsorptionresultsshowedthatCo-Mo/Alcatalysthadthesmallestspecificsurfaceareaamongthesecatalysts.CoMoO4speciesinCoMo/AlcatalystweredetectedwithXRD,TPRandLRS.Moreover,crystalMoS2whichwasreportedtobelessactivethanamorphousMoS2wasfoundinbothCo-Mo/AlandCoMo/Alcatalysts.Mo-Co/Alcatalystshowedthebestcatalyticperformanceasithadanappropriatesurfacestructure,i.e.,nocrystalMoS2andverylittleCoMoO4species.

简介：Inthecurrentpaper,dry(CO2)-reformingofglycerol,anewreformingroute,wascarriedoutoveralumina(Al2O3)-supported,non-promotedandlanthanum-promotednickel(Ni)catalysts.Bothsetsofcatalystsweresynthesizedviaawetco-impregnationprocedure.Physicochemicalcharacterizationofthecatalystsshowedthatthepromotedcatalystpossessedsmallermetalcrystallitesize,hencehighermetaldispersioncomparedtothevirginNi/Al2O3catalyst.ThiswasalsocorroboratedbythesurfaceimagescapturedbytheFESEManalysis.Fromtemperature-programmedcalcinationanalysis,thederivativeweightprofilesrevealedtwopeaks,whichrepresentawatereliminationpeakatatemperaturerangeof373to473Kfollowedbynickelnitratedecompositionfrom473to573K.Inaddition,BETsurfaceareameasurementsgave85.0m2g-1forthenon-promotedNicatalyst,whilstthepromotedcatalystsshowedanaverageof1%to6%improvementdependingontheLaloadings.Significantly,reactionstudiesat873KshowedthatglyceroldryreformingsuccessfullyproducedH2.The2%La-Ni/Al2O3catalyst,whichpossessedthelargestBETsurfacearea,gaveanoptimumH2generation(9.70%)ataglycerolconversionof24.5%.

简介：Thegreenlong-after-glowluminescencefromTb3+-dopedSr2SiO4phosphors,whicharesynthesizedbythehightemperaturesolidstatereactioninareductiveatmosphere,isobservedinthispaper.Theresultsshowthatunderultravioletexcitation,theobtainedphosphorsproduceanintensegreen-lighting-emissionfromtheTb3+,andthegreen-lightinglongafter-glowluminescencerelatedtoTb3+canlasthalfanhouraftertheirradiationsourcehasbeenremoved.Moreover,theeffectsofco-dopingLi+,Dy3+,Er3+,Gd3+,andYb3+withTb3+onthedecaypropertiesandthermoluminescencepropertiesareinvestigatedtoconfirmthelong-after-glowmechanism.

简介：Nanostructuredγ-Al2O3withhighsurfaceareaandmesoporousstructurewassynthesizedbysol-gelmethodandemployedascatalystsupportfornickelcatalystsinmethanereformingwithcarbondioxide.ThepreparedsampleswerecharacterizedbyXRD,N2adsorption-desorption,TPR,TPO,TPH,NH3-TPDandSEMtechniques.TheBETanalysisshowedahighsurfaceareaof204m2g-1andanarrowpore-sizedistributioncenteredatadiameterof5.5nmforcatalystsupport.TheBETresultsrevealedthatadditionoflanthanumoxidetoaluminumoxidedecreasedthespecificsurfacearea.Inaddition,TPRresultsshowedthatadditionoflanthanumoxideincreasedthereducibilityofnickelcatalyst.Thecatalyticevaluationresultsshowedanincreaseinmethaneconversionwithincreasinglanthanumoxideto3mol%andfurtherincreaseinlanthanumcontentdecreasedthecatalyticactivity.TPOanalysisrevealedthatthecokedepositiondecreasedwithincreasinglanthanumoxideto3mol%.SEMandTPHanalysesconfirmedtheformationofwhiskertypecarbonoverthespentcatalysts.AdditionofsteamandO2todryreformingfeedincreasedthemethaneconversionandledtocarbonfreeoperationincombinedprocesses.

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简介：利用室温液相还原、晶种生长的方法,成功的制备了大小形貌均一、性能稳定且具有磁性的Fe3O4@Cu2O复合纳米粒子,并且对制备的Fe3O4@Cu2O纳米粒子进行了光催化性能的研究.在以紫外光为光源的照射下,合成的Fe3O4@Cu2O纳米粒子对有机染料甲基蓝溶液起到很好的降解作用.更重要的是,在外加磁场的作用下,Fe3O4@Cu2O纳米粒子容易回收,具有良好的可循环利用性能.

简介：采用2步水热法合成了LaPO4∶Eu3＋-Fe3O4复合材料.在LaPO4∶Eu3＋-Fe3O4复合材料中,LaPO4∶Eu3＋为单斜晶相,呈纳米棒状,纳米棒的直径和长度分别为20-100nm和0.2-1μm;Fe3O4为正交晶相、呈20-30nm的颗粒状,Fe3O4粒子紧紧附着在LaPO4∶Eu3＋纳米棒的表面;样品的磁性和发光性质研究表明所合成的LaPO4∶Eu3＋—Fe3O4复合材料既具有发光性质又具有磁性.

简介：Twocalix[4]arenederivativescontaining1,2,3-triazolemoietyweresynthesizedviaK2CO3-catalyzed1,3-dipolarcycloadditionreactionbetweencalix[4]arene-basedazideandactivemethylenecompoundsingoodyields.Thestructuresofthetwocompoundssynthesizedhereinwerefullyconfirmedby1HNMR,,13CNMR,andMS（ESI）.Thethermalanalysisshowedthatthemasslossesofthesynthesizedcompounds4and5containing1,2,3-triazolegroupsaresimilartoeachother.

简介：QuantumdynamicscalculationsforthetitlereactionH(2S)+S2(X3-Σg)→SH(X2Π)+S(3P)areperformedbyusingagloballyaccuratedoublemany-bodyexpansionpotentialenergysurface[J.Phys.Chem.A1155274(2011)].TheChebyshevrealwavepacketpropagationmethodisemployedtoobtainthedynamicalinformation,suchasreactionprobability,initialstate-specifiedintegralcrosssection,andthermalrateconstant.Itisfoundnotonlythatthereisareactionthresholdnear0.7eVinbothreactionprobabilitiesandintegralcrosssectioncurves,butalsothatboththeprobabilityandcrosssectionincreasefirstlyandthendecreaseasthecollisionenergyincreases.Theexistenceoftheresonancestructureinboththeprobabilityandcrosssectioncurvesisascribedtothedeeppotentialwell.Thecalculationoftherateconstantrevealsthatthereactionoccurringonthepotentialenergysurfaceoftheground-stateHS2isslowtotakeplace.

简介：运用水热法合成了1个新的配合物[Ni（Phtpy）2]（CH3COO）2（化合物1）,（Phtpy=4′-苯基-2,2′∶6′,2″-三联吡啶）,并通过X-射线单晶衍射方法确定了该化合物的晶体结构.结构分析表明化合物1属于三斜晶系,P-1空间群,晶胞参数a=0.90560（8）nm,b=1.10307（9）nm,c=2.02014（15）nm,α=94.3830（10）°,β=100.9830（10）°,γ=106.3120（10）°,V=1.8831（3）nm3,Z=2,R1=0.0872,wR2=0.1831.配合物中存在3种氢键和多种π-π相互作用,使其成为一个3D配合物.

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简介：MoleculardynamicssimulationsareperformedtostudythegrowthmechanismofCH4-CO2mixedhydrateinxCO2=75%,xCO2=50%,andxCO2=25%systemsatT=250K,255Kand260K,respectively.OursimulationresultsshowthatthegrowthrateofCH4-CO2mixedhydrateincreasesastheCO2concentrationintheinitialsolutionphaseincreasesandthetemperaturedecreases.Viahydrateformation,thecompositionofCO2inhydratephaseishigherthanthatininitialsolutionphaseandtheencagingcapacityofCO2inhydratesincreaseswiththedecreaseintemperature.ByanalysisofthecageoccupancyratioofCH4moleculesandCO2moleculesinlargecagestosmallcages,wefindthatCO2moleculesarepreferablyencagedintothelargecagesofthehydratecrystalascomparedwithCH4molecules.Interestingly,CH4moleculesandCO2moleculesfrequentlyreplacewitheachotherinsomeparticularcagesitesadjacenttohydrate/solutioninterfaceduringthecrystalgrowthprocess.Thesetwospeciesofguestmoleculeseventuallyacttostabilizethenewlyformedhydrates,withCO2moleculesoccupyinglargecagesandCH4moleculesoccupyingsmallcagesinhydrate.

简介：采用燃烧法合成了La1.6（MoO_4）_3：Eu_0.4^3＋纳米晶末，研究了其声子一掺杂-晶格相互作用和发光性质。x射线粉末衍射（XRD）分析表明，在500～900℃退火后，La1.6（MoO_4）_3：Eu_0.4^3＋样品为单一晶相。对样品进行了光致发光（PL）测量，激发Mo^6＋-O^2-电荷迁移带，观察到Eu^3＋的系列发光，表明Mo^6＋-O^2-带和Eu^3＋间存在能量传递，中心波长分别在λ1=469nm和λ2=426nm处的两个one-phonon边带，相应的声子能量分别为767和1202cm^-1，分别对应于Mo=0和Mo-0-Mo伸缩振动。同时，计算了两个局域模电子一声子耦合强度的黄昆因子分别为S1=0．055和S2=0．037，为揭示其三价离子高传导特性及其负热膨胀物理特性提供了实验基础。

简介：采用密度泛函B3LYP/6-311G（d,p）方法对CH3F与C2H3的反应体系进行了理论研究,获得了反应的势能面信息及可能的微观机理.在QCISD（T）/6-311＋＋G（d,p）水平上精确计算了各反应物种的单点能.结果表明,除抽提氢反应外,标题反应还存在抽提氟（R1）、消氟化氢（R2）、消氢（R3）和自由基形成（R4）四类反应.在QCISD（T）/6-311＋＋G（d,p）//B3LYP/6-311G（d,p）水平上,R1,R2,R3和R4反应的能垒分别是163.9,152.2,209.8和224.2kJ·mol-1,相应反应能为-56.6,-164.3,-2.7和-156.0kJ·mol-1,所有反应均放热,为热力学允许的反应.

简介：采用对称性破损态方法结合密度泛函理论,选用反铁磁双核配合物[Cu2（MMBPT）2Cl4（H2O）2.5]（MMBPT=3-甲基-4-对甲基苯基-5-（2-吡啶）-1,2,4-三唑）作为研究对象,通过与实验数据相比较,探讨了不同密度泛函方法与基组对计算铜配合物交换耦合常数的准确度.结果表明,4种混合密度泛函DFT（B3LYP,B3P86,B3PW91和PBE0）的计算结果都能和实验所观察到的值-31cm-1符号一致,但只有B3PW91方法得到的结果和实验结果吻合程度最好,同时采用方法B3PW91方法计算所得的交换耦合常数Jab对基组的依赖性较大.研究表明,2个Cu（Ⅱ）离子之间弱的反铁磁相互作用主要源于单占据分子轨道SOMOs小的能量劈裂.

简介：Duetolowactivationcharacteristics,desirablehigh-temperaturestrength,goodresistancetoradiationdamageandusablefabricationproperties,vanadium(V)alloysareattractivecandidatestructuralmaterialsforfusionreactors[1].Irradiationinducedhardening/embrittlementatlowtemperatureisamajorproblemforthematerialsapplicationinfusionreactor[2].Inthisstudy,H/Heionswithvariousenergieswereusedtoirradiateapurevanadium(V)andaValloy(V-4Ti)toobtainadamageplateaufromsamplesurfacetothedepthof1.5m,asshowninFig.1[3].Thedetailsofirradiationparameters(energies,fluences)forHandHeionsareshowninTable1.NanoindentationwasperformedtoinvestigatethehardeningbehaviorofV-4TialloyandpureVunderirradiation.