团簇Co3FeP异构化反应的热力学与动力学研究

为了寻找团簇Co₃FeP的稳定性、结构和内部作用力等规律，利用密度泛函理论，在B3LYP/Lanl2dz的量化水平下对团簇Co₃FeP进行理论计算，得到5种优化构型，并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明，所有构型均为C1对称且构型的空间结构对其熵值有影响；构型的稳定性主要由金属原子与非金属原子所决定，并且在常温常压下构型1^（3）、2^（3）和3^（3）可以稳定存在，是大部分异构化反应的最终产物。因此，在实际材料的开发中，不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性，还应首先考虑对稳定构型1^（3）、2^（3）和3^（3）进行相关研究。     

Alkaline oxygen evolution: exploring synergy between fcc and hcp cobalt nanoparticles entrapped in N-doped graphene

Herein, we report a Mott-Schottky catalyst by entrapping cobalt nanoparticles inside the N-doped graphene shell (Co@NC). The Co@NC delivered excellent oxygen evolution activity with an overpotential of merely 248 mV at a current density of 10 mA cm^–2 with promising long-term stability. The importance of Co encapsulated in NC has further been demonstrated by synthesizing Co nanoparticles without NC shell. The synergy between the hexagonal close-packed (hcp) and face-centered cubic (fcc) Co plays a major role to improve the OER activity, whereas the NC shell optimizes the electronic structure, improves the electron conductivity, and offers a large number of active sites in Co@NC. The density functional theory calculations have revealed that the hcp Co has a dominant role in the surface reaction of electrocatalytic oxygen evolution, whereas the fcc phase induces the built-in electric field at the interfaces with N-doped graphene to accelerate the H⁺ ion transport.     

A General Catalyst Based on Cobalt Core–Shell Nanoparticles for the Hydrogenation of N-Heteroarenes Including Pyridines

Herein, we report the synthesis of specific silica-supported Co/Co₃O₄ core–shell based nanoparticles prepared by template synthesis of cobalt-pyromellitic acid on silica and subsequent pyrolysis. The optimal catalyst material allows for general and selective hydrogenation of pyridines, quinolines, and other heteroarenes including acridine, phenanthroline, naphthyridine, quinoxaline, imidazo[1,2-a]pyridine, and indole under comparably mild reaction conditions. In addition, recycling of these Co nanoparticles and their ability for dehydrogenation catalysis are showcased.     

Ferromagnetic Zr1−xMnxCo2 laves phase compounds

Structure and magnetic properties of the Zr_1−xMn_xCo_2+δ alloys were studied for 0 x <0.7, δ=0, 0.45. The cubic C15 Laves phase structure shows Mn solubility up to x≈0.4. The other Laves phase with the hexagonal C36 structure found for x0.5 apparently has a small region of Mn solubility in the vicinity of Zr_0.4Mn_0.6Co₂. Though the parent Mn-free compounds are known to be paramagnetic, the Mn-substituted alloys show ferromagnetic behavior with the Curie temperatures up to 625 K and the room-temperature saturation magnetization of about 100 emu/g. The onset of ferromagnetism with the Mn substitution for Zr may be caused by polarization of itinerant 3d electrons, like it was earlier supposed for the off-stoichiometric ZrCo_2+δ. The universal composition dependencies of the intrinsic magnetic properties for different δ can be obtained, if plotted against the amount of zirconium atoms missing in its sublattice. The room-temperature anisotropy with the noticeable anisotropy field of 24 kOe and the 1 1 0 easy magnetization direction laying in a basal plane was found in the hexagonal Zr_0.5Mn_0.5Co₂.     

浮栅ROM器件辐射效应机理分析

分析了浮栅ROM器件的辐射效应机理，合理地解释了实验中观察到的现象.指出辐射产生的电子空穴对在器件中形成的氧化物陷阱电荷和界面陷阱电荷是导致存储单元及其外围电路出现错误的原因.浮栅ROM器件的中子、质子和⁶⁰Co γ辐射效应都是总剂量效应 . 关键词： FLASH ROM EEPROM 中子 质子 60Co γ')" href="#">⁶⁰Co γ 总剂量效应     

(Nd_(1-x)Er_x)_2Co_(15.5)V_(1.5)的结构转变与磁性

利用电弧熔炼制备了 (Nd1 xErx) 2 Co1 5 5V1 5(x=0— 1 0 )化合物样品 .通过x射线衍射分析和磁性测量研究了Er替代Nd2 Co1 5 5V1 5中的Nd时对化合物结构和磁性的影响 .研究结果表明 ,低Er含量 (x <0 4 ) ,化合物为Th2 Zn1 7型结构 ;高Er含量时 (x >0 5 ) ,化合物转变为Th2 Ni1 7结构 ;Er含量为x =0 4和 0 5时 ,两种结构共存 .两种结构的晶胞参数a ,c和晶胞体积V随着Er含量的增加都呈现递减的趋势 .随着Er含量的增加 ,(Nd1 xErx) 2 Co1 5 5V1 5化合物的居里温度和饱和磁化强度都单调下降 .(Nd1 xErx) 2 Co1 5 5V1 5化合物的室温各向异性由低Er含量时的易锥型转变为高Er含量时的易轴型 .x =0— 0 5的化合物在温度升高时发生自旋重取向转变 ,自旋重取向温度Tsr随Er含量的增加而减小     

The Development of Materials for the Production of Hydrogen from Bio-ethanol

1 Results There is an increased interest in the hydrogen production from renewable sources. In this context, recently, numerous studies which use ethanol for hydrogen production have appeared. Ethanol is easily handled, non-toxic, and it can be obtained from biomass. The steam-reforming of bioethanol has been shown to beeffective for hydrogen production:C2H5OH 3 H2O  6 H2 2 CO2. Six moles of hydrogen can be yielded for each mole of ethanol reacted. However, depending on the catalyst used, other und...     

ICP-AES同时测定混合矿物素中的磷、钙、铁、铜、锌、锰、镁、钴

采用ICP－AES法测定混合矿物素中的磷、钙、铁、铜、锌、锰、镁、钴元素含量，并对样品的溶解酸和酸用量、元素分析线的选择以及共存元素间的干扰进行了研究。该法简便、快速，精密度和准确度较好。     

室温下压致铁钴镍合金的bcc→hcp相变

 本文采用高压X光衍射方法在金刚石对顶压砧中在位地（in situ）研究了Fe₆₈Co₂₄Ni₈（wt%）合金在室温下的压致bcc→hcp结构相变和直到40.5 GPa的等温压缩行为。实验结果表明该合金在常压下为bcc结构，晶格常数a₀=(0.287 0±0.000 1) nm，体积V₀=(7.119±0.007) cm³/mol，密度ρ₀=(7.981±0.008) g/cm³；在20.9 GPa附近出现bcc→hcp结构相变，两相共存压力区约10 GPa，在此区域内有晶面间距d(002)_hcp=d(110)_bcc，且原子平面(002)_hcp//(110)_bcc，hcp相比bcc相体积减小(0.33±0.02) cm³/mol；高压相hcp结构的晶格参数比值c/a=1.608±0.004；相变后原子配位数的增加使得hcp相(002)平面内及(002)平面间的最近邻原子间距比bcc相最近邻原子间距分别增大约1.6%和0.5%；用Murnaghan状态方程对实验数据进行最小二乘法拟合，得到bcc相B₀=(130±13) GPa，B₀'=12.6±0.5；hcp相V₀=(6.62±0.04) cm³/mol，B₀=(243±21) GPa，B₀'=6.8±0.3；对于该合金的bcc→fcp相变时的结构转变机制做了详细的讨论。     

Co2+离子在CsMgCl3晶体中的g因子和超精细结构常数研究

用基团模型的3d^7离子在三角对称下的高阶微扰公式计算了CsMgCl3晶体中Co^2＋杂质中心的g因子g∥,g⊥和超精细结构常数A∥和A⊥。计算中，不仅考虑了基态和激发态间的组态相互作用效应，而且考虑了3d^7离子d轨道与配体p轨道之间的共价效应，与这两种效应相关的参数可由所研究晶体的光谱和结构数据得到。在考虑了键长与键角的微弱畸变后，理论计算值与实验观测值符合较好。