Theoretical study of the reaction of Sc with SCO in gas phase

In order to elucidate the mechanism of reaction M⁺ + SCO, both triplet and singlet potential energy surfaces (PESs) for the reaction of Sc⁺ + SCO have been theoretically investigated using the DFT (B3LYP/6-311+G*) level of theory. The geometries for reactants, intermediates, transition states and products were completely optimized. All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. The involving potential energy curve-crossing dramatically affects reaction mechanism, reaction rate has been discussed, and the crossing points (CPs) have been localized by the approach suggested by Yoshizawa et al. The present results show that the reaction mechanism are insertion–elimination mechanism both along the C–S and C–O bond activation branches, but the C–S bond activation is much more favorable in energy than the C–O bond activation. All theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.     

AB5型球形合金粉的表面处理研究

由雾化（Gas－atomization）技术制备的AB5型球形合金粉，作为镍氢电池负极材料具有很多优点：粉粒呈球状便于在多孔基片内装填；耐压耐磨性好；抗碱能力强且不易解胶．但它的电化学初活性差，难于活化．有碍电池中的应用．采用适宜的氧化剂（铜盐水溶液）处理，使球粒表面形成一个富铜、富镍亚层，显著地改善了合金粉的电化学活性．经处理的MlNi3.8CO0.5Mn0.3Al0.4球形合金粉，仅3次充放电循环其放电量便可达到240mA·h·g-1；而未经处理的同一合金粉即便经6次充放电循环其放电量也只有103mA·h·g-1．     

水相湿法改性纳米碳酸钙表面性质的研究

用特定的表面改性剂在水相中对纳米碳酸钙的悬浮液进行了湿法改性。红外光谱和热失重分析证明,改性剂与碳酸钙之间以化学键结合;沉降体积和接触角的测定结果说明改性粒子在液体石蜡中的润湿性和疏水性得到了提高;透射电子显微镜照片显示改性粒子在液体石蜡中有更好的分散性;体系粘度实验表明改性粒子与液体石蜡之间有较好的相容性。     

表面包覆改性对纳米CeO2分散性的影响

了改善纳米CeO2在Zn-Al类共晶合金中的分散性,采用超声液相包覆法对纳米CeO2进行表面活性剂表面包覆改性,并用AES测定了包覆层的厚度,用TEM研究了CeO2的团聚状况,用TGA分析了有机物包覆层的炭化温度范围,最后用FE-SEM观察了CeO2在复合材料中的分散情况。结果表明,包覆在纳米CeO2表面的厚度约为20 nm的表面活性剂层提高了微粒的分散性,而且该包覆层在495℃时已经炭化。热力学计算的结果也表明,炭化层能与氧化膜反应,该反应提高了CeO2与基体间的润湿性,并使其均匀分布在基体合金中。     

The effect of covalent surface immobilization on the bactericidal efficacy of a quaternary ammonium compound

This study investigates the effect of surface immobilization on the bactericidal function of a quaternary ammonium compound. Quaternary ammonium silane (QAS) coated planar surfaces did not produce any measurable mortality of Staphylococcus aureus, while 1 µm QAS‐coated microparticles did produce S. aureus mortality. The experiments using QAS‐coated microparticles indicate that the ability of QAS molecules to disrupt the cell wall is not hindered by covalent immobilization of QAS to a surface. These results provide evidence that S. aureus cells on a QAS‐coated planar surface are not exposed to a sufficient number of QAS molecules to produce significant mortality. This result has important implications for the development of self‐decontaminating coatings. Covalent immobilization is used to prevent leaching of the bactericidal compound. However, covalent immobilization may result in a significant tradeoff in bactericidal performance. Published in 2007 by John Wiley & Sons, Ltd.     

RuO<Subscript>2</Subscript>–TiO<Subscript>2</Subscript> mixed oxide composite coating for improvement of Al-alloy sacrificial anodes

It has been recently proved that RuO₂ can act as an effective surface activator of aluminum alloy sacrificial anodes. TiO₂ has the property of stabilizing RuO₂ coating and resisting biofouling on metal surfaces. Hence, a mixed oxide catalytic coating of TiO₂ and RuO₂ can enhance the galvanic performance of aluminum alloy sacrificial anodes and resists biofouling on the anode surface. In the present work RuO₂–TiO₂ mixed oxide was coated on aluminum alloy sacrificial anodes. The large and uniform porous nature of the coating was found to facilitate efficient ion diffusion. The coating was found to persist on the anode even after 3 months of galvanic exposure. The anode having an optimum combination of the mixed oxide had 70% TiO₂ as the major component in the coating. The catalytic coating significantly improved the performance of the anodes to a large extent.     

硼酸酯偶联剂的合成与表征

通过分子结构设计，合成了一种氮一硼内配位结构的硼酸酯偶联剂，解决了硼酸酯水解稳定性差的问题，同时分子结构中含有氨基、丁氧基等活性基团。用傅立叶变换红外光谱对硼酸酯进行了结构表征，讨论了原料配比、合成工艺等对硼酸酯收率及反应速率的影响，并通过实验确定了最佳配方及工艺。对硼酸酯的物理性能、溶解性、水解稳定性及对硼酸铝晶须的表面处理效果进行了表征。结果表明：合成的硼酸酯偶联剂由于具有氮-硼内配位作用，表现出优良的水解稳定性，并且硼酸酯偶联剂对硼酸铝晶须具有良好的表面改性效果。     

XPS,AFM, ATR and TPD evidence for terraced,dihydrogen terminated, 1×1 (100) silicon

Heating (100) silicon at high temperature (say, higher than 850 °C) in H₂, cooling to 670–700 °C in the same ambient, and quenching to room temperature in N₂ results in environmentally robust, terraced 1 × 1 (100) SiH₂. Evidence for this conclusion is based on angle‐resolved x‐ray photoelectron spectroscopy, atomic force microscopy, infrared absorption spectroscopy in the attenuated total reflection mode, thermal programmed desorption, and reflection high‐energy electron diffraction. Copyright © 2005 John Wiley & Sons, Ltd.     

Hydrogen cycling induced diffraction peak broadening in C14 and C15 Laves phases

The diffraction peak broadening induced by hydrogen absorption-desorption cycling has been analyzed in four different Laves phase compounds with the C14 and C15 structures. The broadening is due to strain most probably originating from dislocations generated at the interface between the α and β hydride phases in connection with the cell volume difference between the two phases. It has been shown that it is strongly compound dependent. In the case of the C14 structure, the broadening is large and isotropic, and the latter can be related to the isotropy of the elastic constants of the metallic phase. The broadening is less for the compounds with the C15 structure, which can be related to a possibly softer lattice. Better ageing properties after long-term cycling are predicted for this crystal structure.