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采用密度泛函理论(DFT)的第一性原理的平面波超软赝势方法,研究了Zr、Cu、Zn掺杂对VH2的电子结构和解氢性能的影响.计算结果显示Zr掺杂VH2后晶体模型的负合金形成热增加和费米能级目处电子浓度N(Ef)的减少,体系结构稳定性增强;V—H之间重叠集居数和电子密度计算也显示V-H之间相互作用增强;表明在VH2中掺杂Zr以后吸放氢最大容量增加,但解氢能力减弱.而Cu或Zn掺杂VH2以后晶体模型的负合金形成热减少和费米能级Ef处电子浓度N(Ef)增加,体系结构稳定性减弱;V-H之间重叠集居数和电子密度计算也显示V-H之间相互作用减弱;表明在VH2中掺杂Cu或Zn以后吸放氢最大容量降低,但解氢能力增强.与实验结论相符.同时Mulliken集居数计算结果还显示V-d轨道MuUiken集居数与掺杂有关,掺杂Zr以后V—d轨道Mulliken集居数减少;掺杂Cu或Zn以后V—d轨道Mulliken集居数增加. 相似文献
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牛血清白蛋白与金霉素结合反应的机制研究 总被引:7,自引:0,他引:7
以光谱技术与微量热技术相结合的方法研究水溶液中金霉素与牛血清白蛋白分子间结合作用的热力学性质 .荧光猝灭法测得该反应的结合常数K =2 .0 9× 10 5L/mol,结合位点数n =1.75 ,微量法测得反应的焓变△rHm=- 17.5 0kJ/mol;依据Forster非辐射能量转移机制 ,得到授体 受体间的结合距离 (r1=1.6 7nm ,r2 =1.4 6nm)和能量转移效率 (E1=0 .4 1,E2 =0 .6 6 ) .金霉素与牛血清白蛋白分子间有较强的结合作用 ,且结合力以疏水作用为主 . 相似文献
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The polyoxometalate K6H[CoW11O39(CpTi)] (abbreviated as CoW11CpTi, Cp=η^5-C5H5) loaded nanosize-liposome complex has been prepared and structurally characterized by elemental analysis, IR and UV spectra. The particle size of the complex was distributed in the range of 100-250 nm with the average diameter of 132.6 nm. The result showed that the polyoxometalate retained the parent structure after being encapsulated by liposome and liposomal encapsulation increased the antitumoral activity of the polyoxometalate. 相似文献
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LI Rong LUO XiaoLing LIANG GuoMing & FU WenSheng College of Chemistry Chongqing Normal University Chongqing China 《中国科学B辑(英文版)》2011,(9)
Using the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory(DFT),the influence on the electronic structure and dehydrogenation properties of VH2 doped with Zr,Cu and Zn has been studied.The results show that the negative heat of formation increases and the valence electron number at the Fermi level EF,N(EF) decreases in the Zr-doped model,indicating the higher stability of VH2 after Zr alloying.On the other hand,the negative heat of formation of VH2 decrease... 相似文献
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Three new homochiral bis-diamine-bridged bi-Mn(salen) complexes were synthesized. Their catalysis on asymmetric epoxidation of α-methylstyrene, styrene and indene was studied with NaClO and m-CPBA as oxidants respectively. This homogeneous catalyst exhibited comparable catalytic activity and enantioselectivity to the Jacobsen’s catalyst in the asymmetric epoxidation of unfunctionalized olefins. Furthermore, the catalyst could be conveniently recovered and reused at least five times without significant losses of both activity and enantioselectivity. Specially, it also could be efficiently used in large-scale reactions with superior catalytic disposition being maintained at the same level, which provided the potential for the applications in industry. The effect of axial bases, temperature and solvent on activity and enantioselectivity of the catalytic system were also studied. 相似文献
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