乙醇在Co(111)表面脱氢反应机理的第一性原理研究

采用密度泛函理论和周期平板模型相结合的方法针对Co（111）表面上乙醇脱氢反应的反应机理进行了细致的研究,同时,对反应过程中涉及到的各个物种在表面上不同吸附位（顶位（top）,桥位（bridge）,三重空穴位（fcc和hcp））的吸附模型进行了结构优化以及相关能量的计算,确定了各物种的最佳吸附位点.研究结果表明,CH₃CH₂OH在Co（111）表面的脱氢反应可具体描述为三条反应路径：反应路径I为CH₃CH₂OH逐步脱氢经由中间体CH₃CHO,最终生成CH₄和CO的反应;反应路径Ⅱ为CH₃CH₂OH脱氢产生的CH₃CH₂O基和CH₃CHO相互作用通过CH₃COOH分子最终生成CH₄和CO₂的反应;反应路径Ⅲ为CH₃CH₂O基和CH₃CO基作用生成CH₃COOC₂H₅的过程,其中,反应路径I为最优路径（CH₃CH₂OH→CH₃CH₂O→CH₃CHO→CH₃CO→CH₃+CO→CH₂→CH→CH₄+CO+C+H）,该反应路径中的CH₃CH₂O基脱氢生成CH₃CHO为速控步骤,反应能垒为1.61 eV.     

以天然矿物为全部硅铝源低成本绿色合成ZSM-5分子筛的研究

ZSM-5分子筛被广泛地应用于催化、吸附分离、离子交换和绿色化工等领域,但目前其合成主要是以无机化学品为硅铝源,从源头来看是非绿色化的过程.我们以热活化的硅藻土和亚熔盐活化的累托土为全部硅铝源,通过调变两种矿物的加入比例调变合成体系的硅铝比,在水热合成体系中制备ZSM-5分子筛.系统地考察模板剂用量、碱度、投料硅铝比、晶化时间等合成条件对产物结构和性质的影响,并对在最优条件下合成的ZSM-5分子筛的物化性质进行了详细地表征,结果表明：以天然矿物为全部硅铝源可以合成出具有较高结晶度、晶粒尺寸约为4 μm的六面体挛晶形貌的ZSM-5分子筛,该分子筛比商业ZSM-5分子筛具有更高的水热稳定性和更优的加氢异构性能.     

给水厂污泥吸附磷前后孔隙结构及表面积变化分析

给水厂污泥含有铝铁化合物而具有良好的吸磷潜力,同时其吸附能力与本身的孔隙结构及比表面积均直接相关。确定污泥吸磷前后孔隙结构变化,对研究给水厂污泥吸磷机理及性能评价具有重要的意义。本文采用低温氮气吸附法,对给水厂污泥吸附磷前后的孔隙结构和比表面积进行了分析,绘制吸附-脱附等温曲线和孔径分布图,计算累积孔内表面积和累积孔体积,定量分析污泥吸磷前后孔隙结构的变化。通过吸附-脱附曲线可判断给水厂污泥主体孔径为介孔,污泥基本孔隙类型为"狭缝型"孔隙。BJH模型得到的孔径分布表明,给水厂污泥中孔径为1.0~16nm的孔隙对表面积贡献最大,对其吸附磷发挥关键作用,污泥吸磷后孔内体积减少14.5%。BET方法分析表明,污泥样品吸附磷前后比表面积分别为62.46m2/g和32.35m2/g,吸磷后比表面积减少了48.2%。同时确立了根据吸附前后污泥孔体积的减少量计算污泥对磷的理论吸附量的方法。     

“对比实验+现象驱动的知识挖掘”在高分子材料合成创新实验教学中的尝试与运用

高分子材料合成实验是高分子专业的核心实验课程之一,如何建立实验课程与理论课程的有效衔接,加深学生对所学知识点的深入理解和活学活用,是本课程的主要目标。为此,笔者和教学团队提出：在同一个实验中改变某个实验变量,在教学班中引入对比实验,通过这些改变引起的不同实验现象和由此产生的材料性能的迥然差异,引导学生从现象出发,联系理论课堂知识进行深入分析。这种尝试有效改变了以往实验教学中所有教学班千篇一律的操作和几乎完全相同的实验现象与结果,有效激发了学生的主动性,提高了其分析问题、解决问题的能力。2年的实验教学反馈表明,“对比实验的引入”和“现象驱动的知识挖掘”帮助学生有效巩固了理论课堂的知识点,做到了活学活用。     

Anisotropic Transport on Monolayer and Multilayer Phosphorene in the Presence of an Electric Field

We demonstrate theoretically the anisotropic quantum transport of electrons through an electric field on monolayer and multilayer phosphorene. Using the long-wavelength Hamiltonian with continuum approximation, we find that the transmission probability for transport through an electric field is an oscillating function of incident angle, electric field intensity, as well as the incident energy of electrons. By tuning the electric field intensity and incident angle, the channels can be transited from opaque to transparent. The conductance through the quantum waveguides depends sensitively on the transport direction because of the anisotropic effective mass, and the anisotropy of the conductance can be tuned by the electric field intensity and the number of layers. These behaviors provide us an efficient way to control the transport of phosphorene-based microstructures.     

Measurement and Analysis of Composition and Depth Profile of H in Amorphous Si1-xCx:H Films

Composition in amorphous Si1-xCx：H heteroepitaxial thin films on Si （100） by plasma enhanced chemical vapour deposition （PECVD） is analysed. The unknown x （0.45-3.57） and the depth profile of hydrogen in the thin films are characterized by Rutherford backscattering spectrum （RBS）, resonance-nuclear reaction analysis （R-NRA） and elastic recoil detection （ERD）, respectively. In addition, the depth profile of hydrogen in the unannealed thin films is compared to that of the annealed thin films with rapid thermal annealing （RTA） or laser spike annealing （LSA） in nitrogen atmosphere. The results indicate that the stoichiometric amorphous SiC can be produced by PECVD when the ratio of CH4/SiH4 is approximately equal to 25. The content of hydrogen decreases suddenly from 35% to 1% after 1150℃ annealing. RTA can reduce hydrogen in SiC films effectively than LSA.     

Comparison of Properties of the Simplest Neutron Stars in Three RMF Models

We study some properties of the simplest neutron stars （NSs） in the Glendenning Moszkowski （GM） model, the hybrid derivative coupling （HD） model and the Zimanyi Moszkowski （ZM） model in the framework of relativistic mean field （RMF） theory with and without the interaction by exchanging the ~-meson. We show that the maximal mass of the NSs becomes smaller, but the redshift becomes larger from the GM model to the HD model, then to the ZM model. The interaction with the 6-meson exchange enlarges the maximal mass of neutron stars, increases the relative population of charged particles （proton, electron and muon） and descends the relative population of neutron.     

A new ellipse fitting method of the minimum differential-mode noise in the atom interference gravimeter

Ellipse fitting is a useful tool to obtain the differential signal of two atom interference gravimeters. The quality standard of ellipse fitting should be the deviation between the true phase and the fitting phase of the interference fringe. In this paper, we present a new algorithm to fit the ellipse. The algorithm is to minimize the differential noise of two interference gravimeters and obtain a more accurate value of the gravity gradient. We have theoretically derived the expression of the differential-mode noise and implemented the ellipse fitting in the program. This new algorithm is also compared with the classical methods.     

Nanoforest-like CdS/TiO_2 heterostructure composites:Synthesis and photoelectrochemical application

In this study, TiO_2 nanoforest films consisting of nanotubes have been synthesized by a simple hydrothermal method and a subsequent sintering technique. The hydrothermal reaction time is important for the controlling of the nanotube diameter and the specific surface area of holistic TiO_2 films. When the hydrothermal process reaction time is up to 8 hours,the diameter of the nanotube is about 10 nm, and the specific surface area of TiO_2 nanoforest films reaches the maximum.CdS nanoparticles are synthesized on TiO_2 nanoforest films by the successive ionic layer adsorption and reaction(SILAR)technique. The transmission electron microscope(TEM) and energy dispersive x-ray spectroscopy(EDX) mapping results verify that TiO_2/CdS heterostructures are realized. A significant red-shift of the absorption edge from 380 nm to 540 nm can be observed after the pure TiO_2 film is sensitized by CdS nanoparticles. Under irradiation of light, the current density of the optimal TiO_2/CdS photoanode is 2.30 mA·cm-2 at 0 V relative to the saturated calomel electrode(SCE), which is 6 times stronger than that of the pure TiO_2 photoanode. This study suggests that the TiO_2 nanoforest consisting of interlinked pony-size nanotubes is a promising nanostructure for photoelectrochemical.