金催化乙炔氢氯化的密度泛函理论研究进展

乙炔氢氯化(AH)是生产氯乙烯的主要途径之一,传统上使用高毒性的汞催化剂,因此开发无汞催化剂迫在眉睫。金(Au)催化剂是最有潜力的替代催化剂之一,然而其活性Au物种、反应物的活化过程或反应过渡态结构等催化机理仍不够清晰。密度泛函理论（DFT）在研究由Au催化AH的反应机理中发挥了极其重要的作用。本文综述了DFT对金催化剂活性位点、反应物在催化剂上的吸附性质及反应机理的研究进展。重点讨论了DFT对阳离子金和金簇催化AH反应过程的模拟计算,包括Au电子状态、其它原子掺杂及金簇尺寸和形状对催化AH反应影响的模拟。结果表明DFT模拟计算在微观分子尺度上研究反应物的吸附、反应中间体及过渡态等方面发挥了关键作用,对理解Au催化AH反应机理做出了重要贡献。     

某工程地基基坑支护探讨

软土地基中的支护是基础工程的关键,在节约成本的前提下,选择合理的支护结构至关重要．通过对某公司将要开发的2个基坑支护方案的项目进行的相关分析、计算和探讨,总结出了软土地基中的基坑支护方案的选择原则及其相对应的施工措施等．     

支持向量回归同时测定苯丙氨酸、酪氨酸和色氨酸的研究

在波长200~400 nm范围内,测定酪氨酸、色氨酸和苯丙氨酸混合体系的吸光度,用连续小波变换(CWT)对光谱数据进行预处理,再用支持向量回归(SVR)方法进行建模,建立了支持向量回归紫外分光光度法同时测定酪氨酸、色氨酸和苯丙氨酸的方法,用所建方法对模拟样品进行了测定。结果表明,酪氨酸、色氨酸和苯丙氨酸预测结果的回收率在98%~102%之间,测定结果准确。     

离散小波变换-支持向量回归方法同时测定苯酚、苯胺和苯甲酸

在波长范围200～400nm测定苯酚、苯胺和苯甲酸混合液的吸收光谱,用离散小波变换（DWT）对光谱数据进行处理,再用支持向量回归SVR方法进行建模,建立了离散小波变换一支持向量回归方法（DWT—SVR）。方法用于模拟样品和污染水样中苯酚、苯胺和苯甲酸的同时测定,结果满意。     

Oxide Nanofibers as Catalysts Toward Energy Conversion and Environmental Protection

Ultrathin oxide nanofibers are widely used in an array of catalytic applications toward energy conversion and environmental protection. Remarkable progress has been made with regard to the development of engineering oxide nanofibers into unique structures to suit or enable various functions. We aim to provide a comprehensive overview of oxide nanofibers, including the structure engineering, derivates, assemblies and their applications. We begin with a brief introduction to the production of nanofibers with diversified compositions, structures and properties, followed by discussions of the wet-chemistry derivates. Afterward, we discuss the applications of catalytic oxide nanofibers, including electrocata-lysis, photocatalysis and thermal-catalysis. Then we highlight the most significant role of oxide nanofibers as catalyst support for the immobilization of metal nanoparticles. Moreover, we showcase the advanced assemblies based on oxide nanofibers, including their use as multi-functional membranes and foams. In the end, we offer perspectives on the challenges, opportunities and new directions for future development.     

Imine Derivatives of Fumaraldehyde From Oxidation of A β-Aziridinyl Alcohol

Oxidation of a β-aziridinyl alcohol with tetrapropylammonium perruthenate yields a pyrrole and two unusual imine derivatives of fumaraldehyde.     

Fly‐Ash‐Supported Synthesis of 2‐Mercaptobenzothiazole Derivatives under Microwave Irradiation

Microwave‐assisted, solvent‐free alkylation and acylation of 2‐mercaptobenzothiazole has been attempted using silica gel, alumina, and a new solid support, fly ash. Fly ash, a waste generated at thermal power stations, could be used as solid support just as efficiently as commercial supports. The additional features of methodology include a much faster reaction, easy workup, higher yields, higher purity of the products, and an ecofriendly approach.     

Hydrogenation of acetylene into ethane–ethene mixtures over modified Pd–alumina catalysts

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1-Methylimidazolium tetrafluoroborate [Hmim][BF4]: an efficient acidic ionic liquid catalyst for insertion of α-diazo compounds into the N–H bonds of amines

The reusable acidic ionic liquid, 1-methylimidazolium tetrafluoroborate [Hmim][BF₄], was found to be an effective catalyst for the insertion of α-diazoacetate into the N–H bonds of amines. The corresponding products were obtained in good yields and short reaction times via a simple procedure. The catalyst could be recycled and reused without any noticeable decrease in its activity.     

FT-IR Study of the Adsorption of Propane and Propene on V2O5/γ-Al2O3 Catalyst

It has been observed on the oxidized V₂ O₅/γ-Al₂ O₃ that C₃H₆ form alkoxides which were converted to acetone during the desorption of adsorbate phase at 373 K. C₃ H₈ may form π-complexes on the reduced form of the same catalyst. However, the intensities of the bands in the adadsorption of C₃ H₈ were very weak as compared with the case of C₃ H₆ adsorption. Therefore, it was not reasonable to assign these bands clearly as any of the surface type species.