简介：AnovelSr2CuInO3Soxysulfidep-typesemiconductorphotocatalysthasbeenpreparedbysolidstatereactionmethodanditexhibitsintriguingvisiblelightabsorptionpropertieswithabandgapof2.3eV.Thep-typesemiconductorcharacterofthesynthesizedSr2CuInO3SwasconfirmedbyHallefficientmeasurementandMott-Schottkyplotanalysis.First-principlesdensityfunctionaltheorycalculations(DFT)andelectrochemicalmeasurementswereperformedtoelucidatetheelectronicstructureandtheenergybandlocations.Itwasfoundthattheas-synthesizedSr2CuInO3Sphotocatalysthasappreciateconductionandvalencebandpositionsforhydrogenandoxygenevolution,respectively.Photocatalytichydrogenproductionexperimentsunderavisiblelightirradiation(λ>420nm)werecarriedoutbyloadingdifferentmetalandmetal-likecocatalystsonSr2CuInO3SandRhwasfoundtobethebestoneamongthetestedones.

简介：AnewSnO_2-Fe_2O_3/SWCNTs(single-walledcarbonnanotubes)ternarynanocompositewasfirstsynthesizedbyafacilehydrothermalapproach.SnO_2andFe_2O_3nanoparticles(NPs)werehomogeneouslylocatedonthesurfaceofSWCNTs,asconfirmedbyX-raydiffraction(XRD),transmissionelectronmicroscope(TEM)andenergydispersiveX-rayspectroscopy(EDX).Duetothesynergisticeffectofdifferentcomponents,theassynthesizedSnO_2-Fe_2O_3/SWCNTscompositeasananodematerialforlithium-ionbatteriesexhibitedexcellentelectrochemicalperformancewithahighcapacityof692mAh·g~(-1)whichcouldbemaintainedafter50cyclesat200mA·g~(-1).Evenatahighrateof2000mA·g~(-1),thecapacitywasstillremainedat656mAh·g~(-1).

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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：用分子对接和三维全息原子场作用矢量方法对36个来曲唑类衍生物和34个阿那曲唑类衍生物与芳香化酶的作用模式进行了研究,建立了三维定量构效关系模型,并在分子水平上阐述了其结合机制.运用多元线性回归（MLR）建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验.MLR建模的复相关系数（Rcum）、留一法交互校验复相关系数（QCV）和外部样本校验复相关系数（Qext）分别为0.863,0.782,0.796和0.931,0.825和0.641.预测模型具有良好的稳定性和预测能力.采用AutoDock4.2软件对药物与受体之间的结合方式进行了研究.运用这些信息能为进一步设计合成强效芳香化酶抑制剂,或筛选潜在的具有更强抑制活性的天然化合物提供帮助.

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简介：Weproposeageneralmethodologytodefinetheoptimumdopingionvolumedistributionrequiredforanefficientsolid-statelaseramplifier.ThisapproachisillustratedinthecontextoftwoexperimentaldiodepumpedYb:YAGamplifiersoperatingat300and160K.Processingofsuchtailoredgainmediaisnowpossiblethroughhorizontaldirectcrystallization.

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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：Amorphouscarbonandgrapheneco-modifiedLiFePO4nanocompositehasbeensynthesizedviaafacilepolyolprocessinconnectionwithafollowingthermaltreatment.Variouscharacterizationtechniques,includingXRD.Mossbauerspectra,Ramanspectra,SEM,TEM,BET,O2-TPO,galvanocharge-discharge,CVandEISwereappliedtoinvestigatethephasecomposition,carboncontent,morphologicalstructureandelectrochemicalperformanceofthesynthesizedsamples.TheeffectofintroducingwayofcarbonsourcesonthepropertiesandperformanceofLiFePO4/C/graphenecompositewaspaidspecialattention.Underoptimizedsyntheticconditions,highlycrystalizedolivine-typeLiFePO4wassuccessfullyobtainedwithelectronconductiveFe2PandFePasthemainimpurityphases.SEMandTEManalysesdemonstratedthegraphenesheetswererandomlydistributedinsidethesampletocreateanopenstructuredLiFePO4withrespecttographene,whiletheglucosederivedcarbonmainlycoatedoverLiFeP04particleswhicheffectivelyconnectedthegraphenesheetsandLiFePO4particlestoresultinamoreefficientchargetransferprocess.Asaresult,favorableelectrochemicalperformancewasachieved.Theperformanceoftheamorphouscarbon-grapheneco-modifiedLiFePO4wasfurtherprogressivelyimproveduponcyclinginthefirst200cyclestoreachareversiblespecificcapacityashighas97mAh·g-1at10Crate.

简介：Ba1.0Co0.7Fe0.2Nb0.1O3-δ(BCFN)oxidewithperovskitecubicstructurewassynthesizedbysolidstatereactionmethod.CO2corrosionofBCFNmembranewasinvestigatedbyX-raydiffraction(XRD),scanningelectronmicroscopy(SEM),diffusereflectanceinfraredFouriertransformedspectroscopy(DRIFT)andX-rayabsorptionfinestructurespectroscopy(XAFS).Cobalt(Co)K-edgeabsorptionspectraofBCFNannealedinCO2revealthattheoxidationstatesofCoinallthesampleswerelargerthan+3andtheydecreasedwiththeincreaseofcalcinationtime.At800℃,1%CO2introducedintoHecouldspeedupthereductionofCocationsincomparisonwithpureHe.Inaddition,sulfateionsinthebulkofBCFNmembranepreferredtomigratetothesurfaceunderCO2calcinationandformmonoclinicBa(CO3)0.9(SO4)0.1besidesorthorhombicwitherite.Moreover,SEMresultsindicatethatthenucleationandgrowthofcarbonatesgrainsstartedatthegrainboundaryofthemembrane.

简介：利用水热技术合成了一个以Keggin型多金属氧酸盐和柔性有机配体为建筑块的三维超分子化合物[H2bbi]3[α-PMo12O40]2（1）（bbi=1,4-双-（咪唑-1-基）丁烷）,用X-射线单晶衍射、元素分析、红外光谱和X-射线粉末衍射对晶体结构进行了表征.X-射线单晶衍射显示,该晶体属于三斜晶系,P-1空间群,a=1.18360（9）nm,b=1.20932（10）nm,c=1.77728（15）nm,α=74.0890（10）°,β=70.9490（10）°,γ=71.8160（10）°,V=2.2421（3）nm3,Z=2,Dc=3.109g/cm3,F（000）=2300,μ=3.39mm-1,S=1.047,R1=0.0350,wR2=0.0776[I〉2σ（I）].

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

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：标题化合物C22H29N3O3以简单易得的试剂为原料,在乙醇溶剂中,微波辐射下经两步多组分反应合成得到.其结构通过单晶X射线衍射法确定,晶体属三斜晶系,空间群P-1,相对分子质量Mr=383.48,晶胞参数a=1.14770（12）nm,b=2.0657（2）nm,c=1.00780（12）nm,V=2.1841（4）nm3,Z=4,晶胞密度Dc=1.166mg/m3,吸收系数μ=0.078mm-1,单胞中电子的数目F（000）=824.晶体结构用直接法解出,经全矩阵最小二乘法对原子参数进行修正,最终的偏离因子为R1=0.0709,wR2=0.1405.在晶体结构中新形成的噌啉环为近似于共平面结构,而其中的哒嗪环则为船式构象.