基于BiOCl-Fe2O3@TiO2介孔复合材料的光电化学合成氨性能研究

传统合成氨工艺存在能耗高、污染严重的问题. 因此, 高效、低能耗绿色合成氨工艺的开发迫在眉睫. 光电化学以H₂O和N₂为原料, 可以在太阳光驱动下, 在常温常压条件下实现氨的合成, 因而受到广泛重视. 但总的来说, 效率和产率都达不到实际要求. 新型高效催化剂及工艺的开发是提高合成氨产率及效率的关键. 非贵金属催化剂具备成本低、来源广泛、可操作性强的优势, 有利于光电化学合成氨的产业化. 本实验采用溶胶凝胶结合原位热裂解的方法制备了分散性好、结构均匀的BiOCl-Fe₂O₃@TiO₂复合材料, 对其物相、微观结构、表面状态、光学性能、电学性能等方面进行了系统表征, 并探究了该材料在常温常压下光电化学合成氨的催化活性. 结果表明, 同纯介孔TiO₂相比_, BiOCl-Fe₂O₃@TiO₂的吸收带隙变窄, 可见光吸收能力增强, 光生载流子的利用率增加, 光电合成氨的产率提升了7倍, 且BiOCl-Fe₂O₃@TiO₂显示了优异的化学稳定性. 本研究工作为绿色合成氨催化材料及工艺设计提供了新思路.     

Surface effect on band structure of magneto-elastic phononic crystal nanoplates subject to magnetic and stress loadings

This paper presents a theoretical model for the size-dependent band structure of magneto-elastic phononic crystal(PC) nanoplates according to the Kirchhoff plate theory and Gurtin-Murdoch theory, in which the surface effect and magneto-elastic coupling are considered. By introducing the nonlinear coupling constitutive relation of magnetostrictive materials, Terfenol-D/epoxy PC nanoplates are carried out as an example to investigate the dependence of the band structure on the surface effect, magn...     

基于声子晶体带隙特性的薄板减振设计

基于平面波展开法和薄板振动方程,计算了薄板型声子晶体的带隙和减振特性,通过与有限元软件的计算结果验证带隙计算的正确性,并进一步讨论了散射体几何形状及填充率、弹性模量比、密度比等对薄板型声子晶体带隙特性和减振的影响.结果表明正多边形散射体随边数的减小,第一带隙宽度逐渐增加,正方形散射体薄板减振效果明显.填充率对声子晶体带隙特性的影响不是线性的.随散射体基体弹性模量比数量级增大,第一带隙趋于低频,宽度降低.散射体基体弹性模量比较大时,密度比越大,第一带隙宽度越大,对应的薄板结构减振特性越好.     

土的工程力学性质的颗粒流模拟

基于颗粒流理论,引入不同的颗粒接触连接本构模型,分别建立了砂土和粘性土的颗粒流模型．通过颗粒流数值模型试验,对砂土和粘性土的室内平面应变试验及其剪切带形成和发展进行了数值模拟,分别对比了不同围压下颗粒流试样与室内试验的应力应变关系曲线,基本再现了砂土和粘性土试样应力．应变关系．通过砂土和粘性土PFC试样剪切带模拟表明,当围压较小时试样内部颗粒位移量小而且分布范围较广,当围压增大时,试样内部颗粒位移量也增大,而且发生较大位移颗粒的分布范围趋于集中,同时随着围压的增大试样内部形成明显的剪切带．无论砂土还是粘性土的PFC试样,随着围压的增加剪切带的形状趋于集中,而且剪切带宽度在减小．在围压很小时,试样内形成大的破坏区域,在围压较大时出现明显的线破坏区．这些规律基本与室内试验结果相似。     

二维介质型光子晶体的直线法分析

运用直线法对二维介质型光子晶体的能带结构进行分析,给出直线法中关于二维介质型光子晶体的本征方程的建立过程.同时,对不同参数的光子晶体进行计算,计算结果通过时域有限差分算法(FDTD)及已发表的数据得到了验证,并考虑不同结构的光子晶体的TE波与TM波的带隙形成情况,可为二维介质型光子晶体的设计提供参考.     

一类幂等半环的性质和结构

研究了加法半群为半格的半环类S+l中的乘法带半环和矩形带半环类BR中的乘法带半环;给出了ID半环中乘法带半环的结构定理,即ID∩.■°D=.■z∨.■z∨D.     

单轴拉伸下氧化锆纳米柱相变机理的分子动力学研究

通过分子动力学模拟,观察到[001]取向的四方氧化锆纳米柱在拉伸载荷下具有两个线弹性变形的应力-应变关系.这一现象是四方结构向单斜结构相变的结果 .为了进一步阐明应力-应变曲线,进行了包括晶体结构分析和原子应变计算在内的详细研究.晶格取向强烈影响塑性变形机制,即[001]和[111]取向的纳米柱在拉伸载荷下经历相变,而沿[110]取向的纳米柱导致脆性断裂.观察到显著的温度效应,随着温度从300K升高到1500K,弹性模量从573.45GPa线性降低到482.65GPa.此外,还用轻推弹性带(NEB)理论估算了相变能垒,观察到相变能垒随温度的升高而降低.这一工作将有助于加深对氧化锆的四方相到单斜相转变和纳米尺度力学行为的理解.     

The influence of the band structure of epitaxial graphene on SiC on the transistor characteristics

We fabricated high-mobility field-effect transistors based on epitaxial graphene synthesized by vacuum graphitization of both the Si- and C-faces of SiC. Room-temperature field-effect mobilities >4000 cm²/V s for both electrons and holes were achieved, although with wide distributions. By using a high-k gate dielectric, we were able to measure the transistor characteristics in a wide carrier density range, where the mobility is seen to decrease as the carrier density increases. We formulate a simple semiclassical model of electrical transport in graphene, and explain the sublinear dependence of conductivity on carrier density from the view point of the few-layer graphene energy band structure. Our analysis reveals important differences between the few-layer graphene energy dispersions on the SiC Si- and C-faces, providing the first evidence based on electrical device characteristics for the theoretically proposed energy dispersion difference between graphene synthesized on these two faces of SiC.     

Multiscale Approach to the Study of the Electronic Properties of Two Thiophene Curcuminoid Molecules

We studied the electronic and conductance properties of two thiophene–curcuminoid molecules, 2‐thphCCM ( 1 ) and 3‐thphCCM ( 2 ), in which the only structural difference is the position of the sulfur atoms in the thiophene terminal groups. We used electrochemical techniques as well as UV/Vis absorption studies to obtain the values of the HOMO–LUMO band gap energies, showing that molecule 1 has lower values than 2 . Theoretical calculations show the same trend. Self‐assembled monolayers (SAMs) of these molecules were studied by using electrochemistry, showing that the interaction with gold reduces drastically the HOMO–LUMO gap in both molecules to almost the same value. Single‐molecule conductance measurements show that molecule 2 has two different conductance values, whereas molecule 1 exhibits only one. Based on theoretical calculations, we conclude that the lowest conductance value, similar in both molecules, corresponds to a van der Waals interaction between the thiophene ring and the electrodes. The one order of magnitude higher conductance value for molecule 2 corresponds to a coordinate (dative covalent) interaction between the sulfur atoms and the gold electrodes.     

Position calculation of the frequency band gap in the finite photonic crystal with multiple alternations using boundary element method

In this paper, the wave transmission from finite photonic crystals with multiple alternations is investigated using boundary element method (BEM). Since that, in these structures the alternation is not in all directions of space; the investigations of the frequency band gap with desired accuracy are not practical by analytical methods. Also, the frequency dispersion of dielectric rods is an effective parameter in photonic crystals, which this effect in our calculations has been considered. Due to the high capabilities of the BEM, the transmitted wave spectrum in the photonic crystal is calculated by changing the geometrical and optical parameters of the photonic crystal and applying more alternation in its structure and the position and width of the frequency band gap is investigated. Then, it is assumed that the photonic crystal with an arbitrary angle is rotated around the axis which is perpendicular on the crystal cross section and then, it is irradiated with a plan wave. The band gap of the photonic crystals with the desired structure, desired rotation angle and multiple alternations have been solved. Very low information volume, high speed and accuracy during the calculation and useable for any desired structures are the characteristics of this method.