Transition metal decorated bismuthene for ammonia synthesis: A density functional theory study

The electrochemical nitrogen reduction reaction (NRR) for the ammonia production under ambient conditions is regarded as a sustainable alternative to the industrial Haber–Bosch process. However, the electrocatalytic systems that efficiently catalyze nitrogen reduction remain elusive. In the work, the nitrogen reduction activity of the transition metal decorated bismuthene TM@Bis is fully investigated by means of density functional theory calculations. Our results demonstrate that W@Bis delivers the best efficiency, wherein the potential-determining step is located at the last protonation step of *NH₂ + H⁺ + e^– → *NH₃ via the distal mechanism with the limiting potential U_L of 0.26 V. Furthermore, the dopants of Re and Os are also promising candidates for experimental synthesis due to its good selectivity, in despite of the slightly higher U_L of NRR with the value of 0.55 V. However, the candidates of Ti, V, Nb and Mo delivered the relative lower U_L of 0.35, 0.37, 0.41 and 0.43 V might be suffered from the side hydrogen evolution reaction. More interestingly, a volcano curve is established between U_L and valence electrons of metal elements wherein W with 4 electrons in d band located at the summit. Such phenomenon originates from the underlying acceptance-back donation mechanism. Therefore, our work provides a fundament understanding for the material design for nitrogen reduction electrocatalysis.     

金属Al背电极二维AZO光栅的制备和陷光特性

研究了背电极金属Al膜上二维ZnO:Al光栅的制备及其反射光谱特性.在厚度为300 nm的Al膜上溅射80 nm ZnO:Al薄膜,旋涂AZ5206光刻胶,用波长为325 nm的激光进行光刻制作光栅掩模.采用溶脱-剥离法在Al衬底上制备周期(624~1250 nm)和槽深(100~300 nm)可独立调控的ZnO:Al二维光栅.表面形貌采用原子力显微镜和扫描电镜观察,反射光谱用带积分球的分光光度计测试,双向反射分布函数用散射仪测量.结果表明,300 nm Al膜上织构二维ZnO:Al光栅背电极结构,当光栅槽深为228 nm,周期从624 nm增加到986 nm时,背电极总反射率、漫反射率以及雾度均随光栅周期增大而显著增加,而当周期从986 nm增加到1250 nm时,总反射率、漫反射率以及雾度略有增加.双向反射分布函数测试结果进一步证实了上述实验结果,即随着周期增大,漫反射峰值越大,衍射峰个数也增多.提示背反电极上槽深为228 nm、周期为986 nm的二维ZnO:Al光栅具有较好的散射效果,其中漫反射占总反射的百分比为45%.     

Synthesis of the wheat-like CdSe/CdTe thin film heterojunction and their photovoltaic applications

We report on the fabrication of wheat-like CdSe/CdTe thin film heterojunction solar cells made using a simple electrochemical deposition method and close-spaced sublimation technology on indium tin oxide (ITO) substrates. Structural, optical, and electrical properties of the wheat-like CdSe/CdTe thin film junctions were characterized by X-ray diffraction (XRD), field emission scanning electron microscope (FESEM), energy dispersive spectrometry (EDS), ultraviolet–visible (UV–vis) absorption spectrum and Keithley 2400 analysis. A significant red-shift of the absorption edge is observed in this heterojunction. The heterostructure is composed of the wheat-like CdSe array and CdTe thin film, showing optical properties typical of type II heterostructures that are suited for photovoltaic applications. A photocurrent density of 8.34 mA/cm² has been obtained under visible light illumination of 100 mW/cm². This study demonstrates that the electrochemical deposition and the close-spaced sublimation technology, which are easily adapted to other chemical systems, are promising techniques for large-scale fabrication of low-cost heterojunction solar cells.     

Preparation of stable second‐order nonlinear optical films by sol–gel technique

A stable nonlinear optical (NLO) film containing “T” type alkoxysilane dye was prepared by sol–gel technology. This crosslinked “T” type alkoxysilane dye was synthesized and fully characterized by FTIR, UV–Vis spectra, and ¹H‐NMR. Followed by hydrolysis and copolymerization processes of the alkoxysilane with γ‐glycidoxypropyl trimethoxysilane (KH560) and tetraethoxysilane (TEOS), high quality inorganic–organic hybrid second‐order NLO films were obtained by spin coating. The “T” type structure of the alkoxysilane was found to be effective for improving the temporal stability of the optical nonlinearity due to the reduction in the relaxation of the chromophore in the film materials. Copyright © 2009 John Wiley & Sons, Ltd.     

Wave-coupling theory of linear electro-optic effect for ultrashort laser pulses

A wave-coupling theory of linear electro-optic (EO) effect for ultrashort laser pulses has been developed. As one of its applications, the linear EO effect of ultrashort Gaussian pulses propagating in LiNbO₃ crystal is demonstrated, with the intensity lower than the damage threshold. It is found that the EO effect is sensitive to both the azimuth angle and the polar angle of wave vector of light. And the larger the applied electric field, the shorter the crystal used for optimization of EO coupling is. The numerical results show that, with the duration of input pulse changing from 150 fs to 5 fs, the durations of output pulses are broadened due to the group-velocity dispersion, as well as the first- and second-order refractive dispersion. In addition, when input pulse duration is larger than 20 fs, in contrast with zero chirp, the output durations can be slightly compressed if a positive chirp input pulse is used. The validities of slowly varying amplitude approximation and continuous wave approximation are also discussed. The influence of self-phase modulation and cross-phase modulation on the EO effect is also discussed briefly.     

防护工程综合防护优化模型研究

防护工程综合防护技术研究对于提升防护工程的地位、作用和生存能力至关重要。利用综合防护优化模型可以对各类防护资源进行合理运用,进而为防护工程的建设改造提供科学的决策参考。本文基于如何对防护工程综合防护措施进行合理设置,建立了防护工程综合防护优化模型,并从易于计算求解角度对所建模型进行了可等价转换的理论推导。论文还结合实例计算结果对模型进行了分析验证。     

A rational design of bimetallic PdAu nanoflowers as efficient catalysts for methanol oxidation reaction

Methanol fuel cells have been intensively developed as clean and high-efficiency energy conversion system due to their high efficiency and low emission of pollutants. Here, we developed a simple aqueous synthetic method to prepare bimetallic Pd Au nanoflowers catalysts for methanol oxidation reaction(MOR) in alkaline environment. Their composition can be directly tuned by changing the ratio between Pd and Au precursors. Compared with commercial Pd/C catalyst, all of the Pd Au nanoflowers catalysts show the enhanced catalytic activity and durability. In particular, the Pd Au nanoflowers specific activity reached 0.72 m A/cm2, which is 14 times that of commercial Pd/C catalyst. The superior MOR activity could be attributed to the unique porous structure and the shift of the d-band center of Pd.     

Ovalbumin-stabilized gold nanoclusters with ascorbic acid as reducing agent for detection of serum copper

Ovalbumin-stabilized gold nanoclusters(OVA@AuNCs) were prepared with ascorbic acid as a reducing agent. This strategy could realize the synthesis of water-soluble OVA@AuNCs within 20 min. The asprepared fluorescent probe showed a red fluorescence emission at 630 nm. Moreover, the properties of the OVA@AuNCs were characterized by transmission electron microscope, dynamic light scattering,ultraviolet-visible spectroscopy, fluorescent spectroscopy. Based on the surface electron density decrease-induced fluorescence quenching mechanism, the OVA@AuNCs provided high sensitivity and selectivity for sensing copper ions. A good linear relationship was obtained between the fluorescence intensity of OVA@AuNCs and the concentration of copper ions in the range of 5.0-100.0 μmol/L(R~2=0.999) with a detection limit of 640 nmol/L Furthermore, the rat serum copper contents were determined by using the OVA@AuNCs based assay, indicating great potential of fluorescent probes for application in biological and clinical analysis.     

对流扩散方程带罚函数项的有限体积格式及其分析

1引言 有限体积方法[l]一l’]作为守恒型的离散技术，被广泛应用于工程计算领域.文【2，3} 基于分片常数和分片常向量函数空间，对二维驻定对流扩散方程提出了一类非协调混合 有限体积(Covolume)格式，证明了格式具有。(hl/2)收敛精度.但该格式要求对偶剖分 比较规则，即采用重     

基于理想点-矢量投影法的创新需求权重确定方法

现有的创新需求权重计算方法大多只考虑顾客、技术人员和决策者三者中的一方或者两方对创新需求权重的影响,鲜有方法将三方同时纳入需求权重计算过程,这很容易造成因信息考虑不全面,造成需求权重的精确度不高或失准等问题。鉴于此,本文提出一种基于理想点-矢量投影法的创新需求权重确定方法,它将顾客、技术人员和决策者三方的诉求在三维矢量空间中进行集成。分别计算创新需求的需求类别因子、需求技术成熟度和需求偏好度,采用理想点-矢量投影法得到理想需求矢量,并在此基础上计算每项创新需求权重值。文章最后通过汽车方向盘的研发的案例,验证了所提方法的有效性和可行性。