CuO/Cu2(OH)3Cl的制备及其光催化降解染料光谱性能研究

以CuCl2和NaOH为原料、微波液相加热法制得CuO/Cu2(OH)3Cl粉体作为光催化剂,XRD和FTIR进行了表征.用光度分析法测定了不同光源、溶液的酸度、催化剂的用量、光照时间等条件对染料脱色率的影响.结果表明,用太阳光作为光源照射4h,溶液的酸度为pH8,CuO/Cu3(OH)3 Cl的用量为40 mg/50 mL,氨基黑、靛蓝二磺酸钠等染料脱色率达到90%以上.加入Fe3 ,H2O2等其他物质可提高染料的脱色率.通过红外光谱和紫外光谱分析,表明染料分子在催化剂和光照条件下发生了降解.     

A reaction cell for time‐resolved in situ XAS studies during wet chemical synthesis: the Cu2(OH)3Cl case

The use of in situ time‐resolved dispersive X‐ray absorption spectroscopy (DXAS) to monitor the formation of Cu₂(OH)₃Cl particles in an aqueous solution is reported. The measurements were performed using a dedicated reaction cell, which enabled the evolution of the Cu K‐edge X‐ray absorption near‐edge spectroscopy to be followed during mild chemical synthesis. The formed Cu₂(OH)₃Cl particles were also characterized by synchrotron‐radiation‐excited X‐ray photoelectron spectroscopy, X‐ray diffraction and scanning electron microscopy. The influence of polyvinylpyrrolidone (PVP) on the electronic and structural properties of the formed particles was investigated. The results indicate clearly the formation of Cu₂(OH)₃Cl, with or without the use of PVP, which presents very similar crystalline structures in the long‐range order. However, depending on the reaction, dramatic differences were observed by in situ DXAS in the vicinities of the Cu atoms.     

CH2Cl与OH自由基反应机理的理论研究

用量子化学从头算方法对CH2 Cl与OH自由基反应生成HCCl+H2 O、HCOCl+H2 和H2 CO +HCl的机理进行了研究 .在UMP2 (FC) / 6 311++G 水平上计算出了各物种的优化构型、振动频率 ;并在Gaussian 3(G3)水平上计算了他们的零点能 (ZPE)、相对能量及总能量 .结果表明 ,CH2 Cl和OH自由基反应首先经无垒过程生成一个富能中间体CH2 ClOH ,中间体再经过一系列原子转移、基团旋转和键断裂分别生成产物HCCl+H2 O、HCOCl+H2 和H2 CO +HCl;三者均为放热反应 ,放热量分别为 72 .81、338.5 4和 35 4 .0 8kJ/mol;生成H2 CO +HCl放出的热量比生成HCCl+H2 O放出的热量多 2 81.2 7kJ/mol,与实验结果吻合 .     

p型Ag0.5(Pb8－xSnx)In0.5Te10化合物的制备及其热电性能

采用高温熔融缓冷和放电等离子烧结工艺制备了p型Ag_0.5(Pb_8-xSn_x)In_0.5Te₁₀五元化合物.研究了Sn含量对化合物载流子传输特性及热电性能的影响规律.结果表明：在Ag_0.5(Pb_8-xSn_x)In_0.5Te₁₀(x 关键词： 0.5(Pb_8-xSn_x)In_0.5Te₁₀')" href="#">Ag_0.5(Pb_8-xSn_x)In_0.5Te₁₀ 合成 载流子 热电性能     

Preparation and luminescence study of Eu(III) titanate nanotubes and nanowires using carbon nanotubes as removable templates

Eu(III) titanate nanotubes and nanowires have been successfully synthesized by solvothermal method using carbon nanotubes (CNTs) as removable templates. The products were characterized by X-ray diffraction spectroscopy, transmission electron microscopy, energy-dispersive X-ray spectrometry, thermogravimetric and differential thermal analysis. It is demonstrated that CNTs are fully coated with an amorphous Eu₂(TiO₃)₃ layer, which is about 10 nm thick and almost continuous and uniform. After the Eu₂(TiO₃)₃/CNTs composites have been calcined at various temperatures, Eu₂(TiO₃)₃ nanotubes and nanowires are obtained by removing the CNTs templates. The diameter of the Eu₂(TiO₃)₃ nanotubes is 40–60 nm, which is consistent with that of CNTs. Both nanotubes and nanowires have a narrow distribution of diameters. The fluorescence properties of the Eu₂(TiO₃)₃ nanotubes and nanowires calcined at various temperatures have been investigated. The results indicate that when the Eu₂(TiO₃)₃/CNTs composites were calcined at 700 °C for 5 h, the Eu₂(TiO₃)₃ nanotubes obtained can be effectively excited by 395 nm light, and exhibit strong red emission around 616 nm. It is very interesting to discover that a few residual carbons doped in Eu₂(TiO₃)₃ nanotubes and many oxygen vacancies could promote the intensity of red emission peak of Eu³⁺ ions. In addition, Eu₂(TiO₃)₃ nanowires calcined at 900 °C for 5 h also have a strong red emission peak due to many oxygen vacancies and defects formed on the surface of the nanowires and inside them.     

Facile synthesis and capacitive performance of the Co(OH)2 nanostructure via a ball-milling method

Co(OH)₂ nanoparticles were synthesized using only CoSO₄·7H₂O and NaOH as reactants without other auxiliary reagents via a simple, low-cost and practical ball-milling technique and investigated as the active electrode materials for supercapacitors. The structure and morphology of the resulting Co(OH)₂ samples were examined by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy and transmission electron microscopy (TEM). The observations revealed the formation of brucite-like phase of β-Co(OH)₂, which had an irregular sphere-like shape with an average size of 50-100 nm. When investigated as electrode materials for supercapacitors, the β-Co(OH)₂ exhibited good energy-storage performances in terms of high specific capacitance of 599 F g⁻¹ and excellent capacity retention, suggesting its potential application in the electrode material for supercapacitors.     

Synthesis and Characterization of Nano-sized Zn(OH)2 and Zn(OH)2/PVA Nano-composite

Nano-sized Zn(OH)₂ was synthesized by the co-precipitation method. Further, the structure and properties were tested with FTIR, UV-visible spectroscopy, XRD and TGA as analytical tools. The structural morphology and size of the Zn(OH)₂ synthesized by the co-precipitation method were determined by using FESEM and HRTEM techniques. The effect of the synthesized nano-sized Zn(OH)₂ on the structural and thermal properties of PVA matrix was tested and discussed.     

Effect of Yb addition on the superconducting properties of (Bi,Pb)-2212 superconductor

The effects of Yb addition on the phase evolution and superconducting properties of (Bi,Pb)-2212 superconductor prepared by solid state synthesis in the polycrystalline form were studied. Yb content of the samples was varied (x = 0–0.5) on a general stoichiometry of Bi_1.7Pb_0.4Sr_2.0Ca_1.1Cu_2.1Yb_xO_y. Phase analysis by XRD, microstructural examination by SEM, measurements of density and superconducting properties were done to evaluate the relative performance of the samples. A Yb containing secondary phase could be distinguished from XRD analysis from Yb > 0.3 in the stoichiometric level. Microstructural examination showed clear and distinct morphological variation with Yb stoichiometry and a secondary phase with round edged grains was observed in the microstructure of Yb added samples. The critical current density (J_C) and superconducting transition temperature (T_C) of all the Yb added samples were found to be higher than that of the pure sample. A maximum T_C-onset of 94.5 K and a maximum J_C 688 A/cm² has been observed for the sample with Yb = 0.2 in the stoichiometric level. Above this level T_C and J_C began to reduce, may be due to secondary phase formation.     

Dynamic scaling and optical properties of Zn（S,O, OH） thin film grown by chemical bath deposition

The scaling behavior and optical properties of Zn(S, O and OH) thin films deposited on soda-lime glass substrates by chemical bath deposition method were studied by combined roughness measurements, scanning electron microscopy and optical properties measurement. From the scaling behaviour, the value of growth scaling exponent β , 0.38±0.06, was determined. This value indicated that the Zn(S, O, OH) film growth in the heterogeneous process was influenced by the surface diffusion and shadowing effect. Results of the optical properties measurements disclosed that the transmittance of the film was in the region of 70%-88% and the optical properties of the film grown for 40 min were better than those grown under other conditions. The energy band gap of the film deposited with 40 min was around 3.63 eV.     

沉淀介质对共沉淀法制备(Bi,Pb)2223先驱粉的影响

本文利用物理化学原理对改进的共沉淀法和传统的共沉淀法所使用的介质进行了对比研究.通过比较PH值在以水为介质的传统共沉淀法和改进的以乙醇为介质的共沉淀法的化学计量比的不同影响,我们发现传统共沉淀法不能找到合适的PH值范围来使各种金属离子完全共沉淀,也就难以维持原始的化学计量比,而改进的共沉淀法有很宽的PH值范围(PH=3～7.4), 能使所要沉淀的各种金属离子完全共沉淀并维持原始的化学计量比.对改进的共沉淀法制备的前驱粉经过X光衍射分析显示,其相组成合适,扫描电镜分析显示前驱粉完全满足制备超导(Bi,Pb)2223带材的需要.     

Magneto-electrogyration in cubic Sr(NO3)2, Ba(NO3)2, and Pb(NO3)2

The simultaneous application of electric and magnetic fields on single crystals of Sr-, Ba-and Pb-dinitrate yields an additional term to the pure electrogyration and Faraday effect. The symmetric part of the fourth-rank tensor of this magneto-electrogyration has been completely determined with the aid of a high-resolution computer-aided polarimetric device. In Pb(NO₃)₂ a maximum magneto-electrogyration of about 10% of the magnitude of electrogyration is observed when a magnetic field of 1000 kA/m (1.2 Tesla) is applied along [111]. The effects in Sr(NO₃)₂ and Ba(NO₃)₂ are much smaller. Index of refraction, electrogyration, Faraday effect, and the new magneto-electrogyration obey the same sequence: Pb(NO₃)₂ > Ba(NO₃)₂ > Sr(NO₃)₂.     

Pb(Zr_(0.4)Ti_(0.6))O_3电子结构的第一性原理研究

采用基于密度泛函理论的赝势平面波方法计算了Pb(Zr0.4Ti0.6)O3五层超晶胞的顺电相和铁电相的电子结构.由态密度、电子密度和能带结构的计算结果发现顺电相下钛氧八面体Ti-O6和锆氧八面体Zr-O6在铁电相中分裂为由1个O1离子和4个O2离子组成的金字塔结构Ti-O5和Zr-O5;与顺电相相比,铁电相中钛离子的3d电子和氧离子的2p电子存在更强的轨道杂化,这种杂化降低了离子间的短程排斥力,使得具有铁电性的四方结构更为稳定,而且钛离子与氧离子的相互作用对于铁电相Pb(Zr0.4Ti0.6)O3沿c轴自发极化的贡献大于锆离子与氧离子的相互作用;由电子密度的分布可推断立方结构的Pb-O键呈现离子键特征,而铁电相下Pb-O键则有较大的共价成分,铅离子与氧离子的这种轨道杂化对Pb(Zr0.4Ti0.6)O3的铁电性起重要作用.所得结果对深入理解Pb(Zr0.4Ti0.6)O3铁电性的微观机理具有参考价值.     

ITO前驱物氢氧化铟In(OH)Zr3理论研究

分析了铟锡氧化物IT0（Indium Tin Oxide）前驱体氢氧化铟In(OH)3的结构，理论计算了其马德隆常数和晶格能,其值分别为2.9488和-5095.21kJ/mol, 并给出了晶核表面自由能近似公式和晶核生长率的近似表达式,进而计算了采用化学沉淀法制备In(OH)3纳米粉末时的晶核形成参数, In(OH)3晶核生长初期的生长率约为0.012nm/s. 关键词： 纳米粉末 In(OH)3 表面自由能 晶核生长     

Common electronic band gaps and similar optical properties of ZnO nanotubes

Electronic and optical properties of single-walled zinc oxide （ZnO） nanotubes are investigated from the firstprinciples calculations. Electronic structure calculations show that ZnO nanotubes are all direct band gap semiconducting nanotubes and the band gaps are relatively insensitive to the diameter and chirality of tubes. The origin of the common electronic band gaps of ZnO nanotubes is explained in terms of band-folding from the two-dimensional band structure of graphite-like sheet. Moreover, the optical properties such as dielectric function and energy loss function spectra of different ZnO nanotubes are very similar, relatively independent of diameter and chirality of tubes. The calculated dielectric function and loss function spectra show a moderate optical anisotropy with respect to light polarization.     

ITO前驱物氢氧化铟In(OH)3理论研究

分析了铟锡氧化物IT0 (IndiumTinOxide)前驱体氢氧化铟In(OH) 3的结构 ,理论计算了其马德隆常数和晶格能 ,其值分别为 2 94 88和 - 5 0 95 2 1kJ mol,并给出了晶核表面自由能近似公式和晶核生长率的近似表达式 ,进而计算了采用化学沉淀法制备In(OH) 3纳米粉末时的晶核形成参数 ,In(OH) 3晶核生长初期的生长率约为 0 0 1 2nm s.     

P掺杂硅纳米管电子结构与光学性质的研究

采用基于密度泛函理论的第一性原理计算,研究了P掺杂对单壁扶手型硅纳米管电子结构和光学性质的影响.结果表明:经过P掺杂,单壁扶手型硅纳米管的能带结构从间接带隙变为直接带隙,其价带顶主要由Si-3p态电子构成,导带底主要由Si-3p态电子和Si-3s态电子共同决定;同时通过P掺杂,使单壁扶手型硅纳米管的禁带宽度变窄,导电性增强,吸收光谱产生红移.研究结果为硅纳米管在光电器件方面的应用提供了理论基础.     

Synthesis and characterization of Gd(OH)3 nanobundles

Gd(OH)₃ nanobundles, which consisted of bundle-like nanorods, have been prepared through a simple and facile hydrothermal method. The crystal, purity, morphology and structural features of Gd(OH)₃ nanobundles are investigated by powder X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED) and energy dispersive X-ray (EDX). A possible formation mechanism of Gd(OH)₃ nanobundles is briefly discussed.     

势垒高度对Cl+H2(D2)反应的影响

使用三维含时波包方法在两个势能面上研究了Cl+H2(D2)反应．所使用的两个势能面都是从CW(Capecchi和Wener)势能面得到的，第一个是CW势能面的基态面加自旋轨道耦合修正，第二个是CW势能面的基态面没有自旋轨道耦合修正．在这两个势能面上得到了碰撞能从0.1到1.4 eV的积分截面以及反应几率．对于Cl与D2反应，考虑自旋轨道耦合后由于势垒高度的增加反应截面向高能处有一个平移，但Cl与H2反应在低能处的反应活性反而增大了，原因是虽然自旋轨道耦合效应增加了势垒高度，同时减小了势垒宽度，隧道效应更加明显，而隧道效应在低能处起着比较重要的作用，所以反应活性比较大．当碰撞能大于0.7 eV时，没有考虑自旋轨道耦合时势垒高度较低，因而反应活性较大．     

含硫磷酸钙纳米颗粒的制备及对铅离子的高效选择性去除

用一种简易共沉淀法制备了非晶含硫磷酸钙（SCP）材料,实现硫原子原位引入磷酸钙纳米颗粒中,并研究了其对Pb（II）的吸附特性和机理。与羟基磷灰石相比,SCP对Pb（II）的去除性能显著增强,在10 min内能快速将20 ppm的Pb（II）溶液降低至饮用水标准下。由Langmuir吸附等温线模型计算可知,SCP对Pb（II）的最大饱和吸附量高达1720.57 mg/g,这个数值远远超过以往所报道的绝大部分吸附剂材料。在竞争离子Ni（II）,Co（II）,Zn（II）和Cd（II）共存的条件下,SCP还表现出对Pb（II）的选择性去除。研究表明,SCP对Pb（II）超高的去除效率和优异的亲和力归因于其可通过溶解沉淀和离子交换反应在其表面形成棒状的羟基磷酸铅晶体,以及形成沉淀物硫化铅。SCP以其对Pb（II）快速、高效和优异选择性成为在实际铅污染治理中的理想材料.     

过渡金属掺杂钛酸纳米管的电子结构和光学性质研究

采用平面波超软赝势方法计算了过渡金属(TM)(Fe,Co或者Ru)掺杂钛酸纳米管的电子结构及光学性质.对TM取代钛酸纳米管层间间隙位H+的几何结构进行优化,发现掺杂对几何结构的影响较大,其中Co或者Ru掺杂的形成能均较低.此外,掺杂的TM与周围的O原子成键,有形成固熔体的趋势.掺杂后的能带结构分析表明:Fe,Co或者Ru掺杂导致钛酸纳米管禁带宽度减小并且于禁带中引入了新的能级,这主要归因于b1g(dx2-y2)及a1g(dz2)态的出现;部分杂质能级处于半填充状态,成为空穴的俘获中心,减少电子和空穴的复合;掺杂后,价带顶向低能方向移动,使价带中形成的空穴氧化性更强.最后,掺杂的钛酸盐纳米管的吸收光谱显示,Ru掺杂的钛酸纳米管导致其在可见光范围内有更强的吸收.