Crystal structure of meso‐substituted pyrazolyl porphyrin complexes and their highly active catalyst for oxidation of alkylbenzenes

During the past few years, a great deal of effort has been devoted to the anchoring of catalytic oxidation. In this work, three new catalysts CuPp, MnPp and ZnPp by solvothermal methods with 5, 10, 15, 20‐tetrakis(4‐N‐pyrazolyl)‐phenyl porphyrin (H₂Pp) and the corresponding metal salts have been synthesized and structurally characterized. The single crystal structures determined by X‐ray diffraction show the bond distances of M‐N in porphyrin cores determined the conformation of porphyrin rings. We explored the catalytic activity of CoPp, CuPp, MnPp and ZnPp for oxidation of alkylbenzenes. The experimental results display these products exhibit high catalytic activities and selectivities for oxidation of ethylbenzene to acetophenone, and can be reused by filtration without appreciable decrease in catalytic activity and selectivity.     

Ni/TPC催化剂的制备、表征及在秸秆热解燃气重整中的应用

以废弃汽车外轮胎热解后的副产物轮胎热解焦（Tyre pyrolysis char，TPC）为原料，利用均匀沉淀法制备以轮胎焦为载体的负载型Ni/TPC催化剂，采用EDX、SEM、XRD、TG、BET手段对催化剂进行了表征与分析，同时使用管式炉测试了Ni/TPC催化剂在秸秆热解燃气重整中的催化性能，并考察了热解温度、保温时间、镍负载量及催化时间对秸秆热解燃气重整效果的影响。研究结果表明，TPC富含焦和金属，Ni/TPC催化剂分散均匀，热稳定性好，比表面积为62 m²/g。催化剂活性测试显示，Ni/TPC催化剂用于作物秸秆热解燃气重整具有很强的催化活性，可显著提高燃气中可燃气体含量；热解温度在750℃、保温时间10 min、30%的Ni负载量时Ni/TPC催化剂的催化效率最高，连续使用850 min后，燃气中的H₂含量仍相对提高到50%以上，长时间使用后活性结构由Ni₃ZnC_0.7转变成FeNi₃，催化活性依然较强且趋于稳定，TPC可以作为良好的新型镍基催化剂载体。     

Tuning the Photo-electrochemical Performance of RuII-Sensitized Two-Dimensional MoS2

Covalently tethering photosensitizers to catalytically active 1T-MoS₂ surfaces holds great promise for the solar-driven hydrogen evolution reaction (HER). Herein, we report the preparation of two new Ru^II-complex-functionalized MoS₂ hybrids [Ru^II(bpy)₂(phen)]-MoS₂ and [Ru^II(bpy)₂(py)Cl]-MoS₂. The influence of covalent functionalization of chemically exfoliated 1T-MoS₂ with coordinating ligands and Ru^II complexes on the HER activity and photo-electrochemical performance of this dye-sensitized system was studied systematically. We find that the photo-electrochemical performance of this Ru^II-complex-sensitized MoS₂ system is highly dependent on the surface extent of photosensitizers and the catalytic activity of functionalized MoS₂. The latter was strongly affected by the number and the kind of functional groups. Our results underline the tunability of the photovoltage generation in this dye-sensitized MoS₂ system by manipulation of the surface functionalities, which provides a practical guidance for smart design of future dye-sensitized MoS₂ hydrogen production devices towards improved the photofuel conversion efficiency.     

Study on an optical system with coherent laser array source and phase optimization in turbulent atmosphere

Model of an optical system with coherent laser array source and the piston phase optimized by the stochastic parallel gradient descent algorithm is established. With this model, theory of beam propagation through the optical system in turbulent atmosphere is analyzed, and the analytical formulas of the beam average intensity along the propagation path are derived. Strehl ratio of the received beam induced by intensity disorderly distribution and power efficiency of the received beam are introduced to evaluate performance of the optical system. Under the H-V 5/7 atmospheric turbulent model, performance of an optical system with determinate parameters was calculated, and the influences of the propagation distance and the laser wavelength were numerically analyzed, respectively.     

Structural,magnetic and optical properties of vanadium doped zinc oxide: Systematic first-principles investigations

The electronic structural, magnetic and optical properties of pure and V-doped ZnO are investigated by first-principles calculations based on the density functional theory. With the introduction of V atoms, the spin-splitting near the Fermi level leads to a net magnetic moment of the system. A significant possibility of room temperature ferromagnetism (RTFM) originated from the Ruderman–Kittel–Kassuya–Yosida (RKKY) exchange is predicted. Oxygen vacancy is positive to enhance the ferromagnetism while zinc vacancy is negative. With respect to the optical properties, the presence of V atoms was found to have an obvious influence on the transmittivity, especially in the low energy region. A slight V-doping can keep a high optical transmission and smoothly modulate the optical bandgap.     

Phase-field modeling of void evolution and swelling in materials under irradiation

Void swelling is an important phenomenon observed in both nuclear fuels and cladding materials in operating nuclear reactors. In this work we develop a phase-field model to simulate void evolution and void volume change in irradiated materials. Important material processes, including the generation of defects such as vacancies and self-interstitials, their diffusion and annihilation, and void nucleation and evolution, have been taken into account in this model. The thermodynamic and kinetic properties, such...