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991.
992.
采用基于密度泛函理论的赝势平面波第一性原理方法,研究了LiNH2缺陷及其掺杂原子交互作用对其释氢影响.通过对其进行优化求得它们的局域最稳定结构并计算了含间隙H原子缺陷的LiNH2及其掺杂合金的结合能、间隙缺陷形成能、态密度和电荷布居.结果表明: 系统结合能不能反映LiNH2及其掺杂合金的释氢性质;平衡时,LiNH2中有一定的间隙氢原子存在,Mg,Ti掺杂使形成能大大降低,大大增大了间隙氢的浓度. 间隙H原子在带隙引入了缺陷能级使带隙大大减小,提高释氢能力.间隙H原子导致[NH2]-中N-H原子间相互作用减弱,容易释氢.间隙H与[NH2]-中N存在共价作用,可以解释LiNH2释氢反应中NH3的放出.当存在掺杂时,N-H键的键强不均衡,部分较弱,部分较强,较弱的N-H键中H容易放出.
关键词:
储氢材料
第一性原理
缺陷
释氢机理 相似文献
993.
针对微槽式芯片冷却器,建立三维仿真模型,分析其稳态工况下的传热情况,获得其温度和热应力分布.分析了五种不同结构形式芯片冷却器工作性能的影响,比较了纯铜和氮化硅复合物两种材质对散热性能的影响.结果表明,铜质冷却器散热性能较好,但内部热应力却高于复合材质冷却器.通过将原冷却通道分割成两个相同的小通道,可提高冷却性能,且应将... 相似文献
994.
995.
A Q-switched mode-locking femtosecond all-fiber laser based on a 2 cm long homemade Er3+/Yb3+ codoped phosphate glass fiber has been reported. By using the nonlinear polarization evolution technique, a nearly 100% modulation
depth of mode-locking pulse train is achieved. At a pump power of 410 mW, the energy of each Q-switched envelope, whose width
is about 220 μs, is 10 μJ, while the duration of mode-locking pulse within the Q-switched envelope is 318-fs. 相似文献
996.
Ethynylated phenothiazine based fluorescent boronic acid probes were prepared. Sonogashira coupling reaction was used to introduce
substituted phenylethynylene fragments to the phenothiazine fluorophore to extend the π-conjugation and to enhance the emission
property. The photophysical properties and the binding properties of these probes with hydroxyl acids were investigated. We
found that the probes with significant ICT effect show emissions which are sensitive to solvent polarity. The phenothiazine
moiety is proved to be electron-donating. We found the substitution profile imparts significant effect on the photophysical
properties of the probes. For example, one of the probes shows d-PeT effect, whereas the regioisomer probe with similar π-conjugation
fragment but different substitution profile shows the a-PeT effect. The easy derivatization of phenothiazine fluorophore,
the structure-photophysical property relation and the novel d-PeT fluorescence transduction profile of the phenothiazine based
probes described herein may inspire more investigation into this fascinating research area. 相似文献
997.
Jung A. Jung Young Baek Kim Young A. Kim Seung Bum Ryu Veronica Kim 《Journal of nanoparticle research》2011,13(6):2361-2374
Functional spherical solid and hollow particles of polysilsesquioxanes (PSQs) containing amine, thiol, and vinyl groups were
prepared by polymerizing organotrialkoxysilanes (OTASs) containing corresponding chemical groups. Fluorescent PSQ particles
were prepared by physically entrapping Rhodamine 6G, Coumarin 7, and Fluoresceine sodium salts. The intensity of fluorescent
light increased initially with increasing amount of entrapped fluorophores and then leveled off or decreased slightly after
reaching a maximum value. PSQ particles containing gold nanoparticles (GNPs), both inside and on the surface, were prepared
by the in situ reduction of gold ions by the PSQ particles. When the reduction reaction was carried out for extended periods
of time, the GNP that had formed inside the poly(3-mercaptopropyl)silsesquioxane (PMPSQ) and polyvinylsilsesequioxane (PVSQ)
particles underwent interesting morphological changes. PSQ particles containing amine and thiol groups fixed the GNPs on the
surface, which could be utilized further in binding amine-modified oligo-DNA strands. The aggregation of PSQ/GNP particles
combined with complementary oligo-DNA strands was examined to demonstrate that these particles could be applied to DNA assays
and isolation. The particles were characterized by scanning electron microscopy, transmission electron microscopy, solid state
nuclear magnetic resonance spectroscopy, ultraviolet/visible spectroscopy, and fluorescence microscopy. 相似文献
998.
AlF3-coating is attempted to improve the performance of LiNi0.5Mn1.5O4 cathode materials for Li-ion batteries. The prepared powders are characterized by scanning electron microscope, powder X-ray
diffraction, charge/discharge, and impedance. The coated LiNi0.5Mn1.5O4 samples show higher discharge capacity, better rate capability, and higher capacity retention than the uncoated samples.
Among the coated samples, 1.0 mol% AlF3-coated sample shows highest capacity after charge–discharged at 30 mA/g for 3 cycles, but 4.0 mol% coated sample exhibits
the highest capacity and cycling stability when cycled at high rate of 150 and 300 mA/g. The 40th cycle discharge capacity
at 300 mA/g current still remains 114.8 mAh/g for 4.0 mol% AlF3-coated LiNi0.5Mn1.5O4, while only 84.3 mAh/g for the uncoated sample. 相似文献
999.
A dusty multi-ion plasma system consisting of non-isothermal (trapped) electrons, Maxwellian (isothermal) light positive ions,
warm heavy negative ions and extremely massive charge fluctuating stationary dust have been considered. The dust-ion-acoustic
solitary and shock waves associated with negative ion dynamics, Maxwellian (isothermal) positive ions, trapped electrons and
charge fluctuating stationary dust have been investigated by employing the reductive perturbation method. The basic features
of such dust-ion-acoustic solitary and shock waves have been identified. The implications of our findings in space and laboratory
dusty multi-ion plasmas are discussed. 相似文献
1000.
We find sufficient conditions for the absence of harmonic L 2 spinors on spin manifolds constructed as cone bundles over a compact Kähler base. These conditions are fulfilled for certain perturbations of the Euclidean metric, and also for the generalized Taub-NUT metrics of Iwai-Katayama, thus proving a conjecture of Vi?inescu and the second author. 相似文献