In-depth quantum chemical investigation of electro-optical and charge-transport properties of trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

The structural, electro-optical and charge-transport properties of compound trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (DMNPN) were studied using quantum chemical methods. The neutral, cation and anion molecular geometries were optimized in the ground state using density functional theory (DFT) at the restricted and unrestricted B3LYP/6-31G** level of theory. The excited state geometries were optimized by applying time-dependent DFT at the TD-B3LYP/6-31G** level of theory. The absorption and fluorescence wavelengths were calculated at the TD-CAM-B3LYP/6-31G** and TD-LC-BLYP/6-31G** levels of theory. The distribution pattern of the charge densities on the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) are discussed. Intramolecular charge transfer was observed from the dimethoxyphenyl to (nitrophenyl)prop-2-enenitrile moieties. The detailed charge-transport behavior of the DMNPN molecule is investigated based on its ionization potential, electron affinity, hole and electron reorganization energies, hole and electron-transfer integrals, and hole and electron intrinsic mobilities. The total/partial densities of states and structure–property relationship are discussed in detail. The higher computed hole intrinsic mobility than electron intrinsic mobility reveals that DMNPN is an efficient hole-transport material.     

A two‐dimensional layered CdII coordination polymer with a three‐dimensional supramolecular architecture incorporating mixed multidentate N‐ and O‐donor ligands

The combination of N‐heterocyclic and multicarboxylate ligands is a good choice for the construction of metal–organic frameworks. In the title coordination polymer, poly[bis{μ₂‐1‐[(1H‐benzimidazol‐2‐yl)methyl]‐1H‐tetrazole‐κ²N³:N⁴}(μ₄‐butanedioato‐κ⁴O¹:O^1′:O⁴:O^4′)(μ₂‐butanedioato‐κ²O¹:O⁴)dicadmium], [Cd(C₄H₄O₄)(C₉H₈N₆)]_n, each Cd^II ion exhibits an irregular octahedral CdO₄N₂ coordination geometry and is coordinated by four O atoms from three carboxylate groups of three succinate (butanedioate) ligands and two N atoms from two 1‐[(1H‐benzimidazol‐2‐yl)methyl]‐1H‐tetrazole (bimt) ligands. Cd^II ions are connected by two kinds of crystallographically independent succinate ligands to generate a two‐dimensional layered structure with bimt ligands located on each side of the layer. Adjacent layers are further connected by hydrogen bonding, leading to a three‐dimensional supramolecular architecture in the solid state. Thermogravimetric analysis of the title polymer shows that it is stable up to 529 K and then loses weight from 529 to 918 K, corresponding to the decomposition of the bimt ligands and succinate groups. The polymer exhibits a strong fluorescence emission in the solid state at room temperature.     

Active dielectric metasurface based on phase‐change medium

We propose all‐dielectric metasurfaces that can be actively re‐configured using the phase‐change material Ge₂Sb₂Te₅ (GST) alloy. With selectively controlled phase transitions on the composing GST elements, metasurfaces can be tailored to exhibit varied functionalities. Using phase‐change GST rod as the basic building block, we have modelled metamolecules with tunable optical response when phase change occurs on select constituent GST rods. Tunable gradient metasurfaces can be realized with variable supercell period consisting of different patterns of the GST rods in their amorphous and crystalline states. Simulation results indicate a range of functions can be delivered, including multilevel signal modulating, near‐field coupling of GST rods, and anomalous reflection angle controlling. This work opens up a new space in exploring active meta‐devices with broader applications that cannot be achieved in their passive counterparts with permanent properties once fabricated.

     

Electrochemical characterization of MnO2 as electrocatalytic energy material for fuel cell electrode

 Development of inexpensive non Pt based high electrocatalytic energy materials is the need of the hour for fuel cell electrode to produce clean alternative green energy from synthesized bio alcohol using biomass. MnO₂, electro synthesized at different current density is found to be well performed electrocatalytic material, comparable to Pt, with higher current density, very low overvoltage for the electrochemical oxidation of methanol. From EIS study, the polarization resistance of the coated MnO₂ is found to be much low and electrical double layer capacitance is high, the effect increases with increase in current density of electro deposition. XRD, EDX and AAS analysis confirm the MnO₂ deposition. The morphology of SEM images exhibits an enhanced 3D effective substrate area, for electro oxidation of the fuel. A few nano structured grains of the deposited MnO₂ is also observed at higher current density. The fact supports that a high energetic inexpensive electro catalytic material has been found for fuel cell electrode to synthesis renewable energy from methanol fuel.     

中孔MCM-41锚合Zr（IV）-salen催化剂制备及用于硫化物氧化制亚砜和Knoevenagel缩合反应

通过NH2-MCM-41与水杨醛反应得到席夫碱配体,然后加入八水氧氯化锆形成络合物,制得Zr(IV)-salen-MCM-41催化剂。采用X射线衍射、N2吸附-脱附、热重、红外光谱、电感耦合等离子体发射光谱和能量散射谱等分析手段对催化剂结构进行了表征。在含有该催化剂的体系中进行了硫化物选择氧化为亚砜以及醛与丙二腈和氰乙酸乙酯的Knoveonagel缩合反应,并考察了催化剂的循环使用性能。     

低温燃料电池的纳米电催化材料:综述(英文)

Low temperature fuel cells are an attractive technology for transportation and residential applica‐tions due to their quick start up and shut down capabilities. This review analyzed the current status of nanocatalysts for proton exchange membrane fuel cells and alkaline membrane fuel cells. The preparation process influences the performance of the nanocatalyst. Several synthesis methods are covered for noble and non‐noble metal catalysts on various catalyst supports including carbon nanotubes, carbon nanofibers, nanowires, and graphenes. Ex situ and in situ characterization methods like scanning electron microscopy, transmission electron microscopy, X‐ray photoelectron spectroscopy and fuel cell testing of the nanocatalysts on various supports for both proton exchange and alkaline membrane fuel cells are discussed. The accelerated durability estimate of the nanocat‐alysts, predicted by measuring changes in the electrochemically active surface area using a voltage cycling method, is considered one of the most reliable and valuable method for establishing durabil‐ity.     

Sandwich‐Structured Graphene–Nickel Silicate–Nickel Ternary Composites as Superior Anode Materials for Lithium‐Ion Batteries

We report the synthesis of sandwich‐structured graphene–nickel silicate–Ni ternary composites by using the solvothermal method followed by a simple in situ reduction procedure. The composites show an interesting structure with graphene sandwiched between two layers of well‐dispersed Ni nanoparticles (NPs) anchored on ultrathin nickel silicate nanosheets. These ternary composites exhibit enhanced performance as anode materials owing to the synergistic effect between the graphene matrix and electrochemically inert Ni nanoparticles, an effect that holds promise for the design and fabrication of other advanced electrode materials.     

海藻糖标准样品的研制

研制了海藻糖国家标准样品。以食品级海藻糖粗品为原料,纯化制备海藻糖,采用红外光谱(IR)、质谱和核磁共振谱(NMR)以及单晶衍射等方法进行结构确证。样品分装成400瓶后,采用离子色谱法进行均匀性、稳定性检验和定值分析。从样品中随机抽取15瓶进行均匀性检验,经F检验表明,在95%的置信区间范围内,样品均匀性良好。在40℃下,经过24个月稳定性考察,结果表明样品稳定性良好。标准样品经国内8家具有分析资质的实验室进行协同定值,并评定了定值结果的不确定度,海藻糖标准样品定值结果为99.72%,扩展不确定度为0.26%(k=1.96)。该标准样品达到国家标准样品的技术要求,可用于有关海藻糖的方法校正和质量控制。     

生物降解高分子——一类重要的生物材料 2.生物相容性及脂肪族聚酯的表面改性

脂肪族聚酯是一类越来越受到关注的生物可降解生物材料。由于所有的医疗和药物制品在临床应用时都将不同程度地同机体组织或血液接触,而其表面又将是首先与机体组织或血液接触的部分,因此脂肪族聚酯医用制品的表面生物相容性更是同制品生物安全性和有效性有直接关系的性质。本文在分析脂肪族聚酯自身特性及对其制品表面生物相容性影响因素的基础上,介绍了采用物理、化学和等离子体处理方法对脂肪族聚酯制品表面生物相容性的改进。在分析和讨论各表面改性方法优点的同时,也指出了该法所存在的缺点、不足和应用的局限性。从而可为提高具体的脂肪族聚酯医用制品的表面生物相容性提供可供选择的表面改性方法。