Improved Reversible Zinc Storage Achieved in a Constitutionally Crystalline-Stable Mn(VO3)2 Nanobelts Cathode

Rechargeable zinc-ion batteries (ZIBs) are potential for grid-scale applications owing to their safety, low price, and available sources. The development of ZIBs cathode with high specific capacity, wide operating voltage window and stable cyclability is urgently needed in next-generation commercial batteries. Herein, we report a structurally crystalline-stable Mn(VO₃)₂ nanobelts cathode for ZIBs prepared via a facile hydrothermal method. The as-synthesized Mn(VO₃)₂ exhibited high specific capacity of 350 mAh g⁻¹ at 0.1 A g⁻¹, and maintained a capacity retention of 92 % after 10,000 cycles at 2 A g⁻¹. It also showed good rate performance and obtained a reversible capacity of up to 200 mAh g⁻¹ after 600 cycles at 0.2 A g⁻¹ under −20 °C. The electrochemical tests suggest that Mn(VO₃)₂ nanobelts impart fast Zn²⁺ ions migration, and the introduction of manganese atoms help make the structures more indestructible, leading to a good rate performance and prolonged cycle lifespan.     

Spectroscopic properties and bond dissociation energies of PbX,PbX±, PbX2 and PbX2± (X ​= ​F,Cl, Br,I)

Ab initio calculations have been performed to investigate some of the spectroscopic properties, like geometry, frequency, electron affinity, ionization potential and finally adiabatic bond dissociation energies (BDEs) of lead monohalides, lead dihalides and their ions viz. PbX, PbX^±, PbX₂, $\mathrm{P}\mathrm{b}{\mathrm{X}}_{\mathrm{2}}^{\pm }$ (X ?= ?F, Cl, Br, I) in their ground state at the QCISD(T)//MP2 level of theory using correlation consistent basis sets. For the validation of MP2 optimized geometry and frequency, we further obtained geometry and frequency of all the neutral and ionic systems using QCISD(T) method with the same basis sets. The BDEs of PbX₂ molecules are calculated using the BDEs of $\mathrm{P}\mathrm{b}{\mathrm{X}}_{\mathrm{2}}^{\pm }$ ions and taking ionization potential and electron affinity of various systems. The calculated values are found in good agreement with the available data. Most of the data for ionic systems are reported first time in literature.     

2,3-Disubstituted Fluorene Scaffold for Efficient Green Phosphorescent Organic Light-Emitting Diodes

Fluorene is a classic three-membered polycyclic aromatic hydrocarbon, and it has been widely used in optoelectronic devices. Here we explore a simple and efficient strategy for the derivatization at the 2- and 3- positions in fluorene unit. By introducing different types of substituents, we design two pairs of 2,3-disubstituted fluorene isomers and use them as host materials for phosphorescent organic light-emitting diodes (PHOLEDs). The green PHOLEDs hosted by these fluorene derivatives realize high external quantum efficiencies (EQE) over 20 % with low efficiency roll-off. Particularly, the devices hosted by 2TRz3TPA and 2TPA3TRz achieve nearly 24 % EQE and 104 lm W⁻¹ power efficiency. These results clearly demonstrate that the 2,3-disubstituted fluorene platforms are potentially useful for constructing host materials.     

Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H2 Production Cycle,Solvent Response and Reduction Free Energy

Understanding water reduction towards H₂ generation is crucial to overcome today's renewable energy obstacles. Previous studies have shown the superior H₂ production performances of Cobalt based penta-pyridyl (CoaPPy) and tetra-pyridyl (CoaTPy) complexes in solution. We investigate H₂ production cycles of CoaPPy and CoaTPy complexes immersed in water solution by means of Ab-initio Molecular Dynamics and Density Functional Theory. We monitor dynamic properties of the systems, solvent response and structural changes occurring in the catalysts, by simulating all intermediate steps of the H₂ production cycle. Reduction free energies and reorganization energies are calculated. Our results show that, following the first electron injection, H₂ production proceeds with the singlet spin state. Following the first electron insertion, we observe a significant rearrangement of the hydrogen bonding network in the first solvation shell. The cobalt center turns out to be more accessible for the surrounding water molecules in the case of CoaTPy at all the intermediate steps, which explains its higher catalytic performance over CoaPPy. Following the first reduction reaction, a larger gain in reduction free energy is estimated for CoaTPy with respect to CoaPPy, with a difference of 0.14 eV, in line with the experiments. For the second reduction, instead, CoaPPy shows more negative reduction potential, by 0.41 eV.     

Ground-state correlation energy of counterions at a charged planar wall: Gibbs-Bogoliubov lower-bound approach

Recent simulation results imply the lowering of the ground-state correlation energy per counterion at a charged planar wall, compared with that of the 2D and 3D one-component plasma systems. Our aim is to correctly evaluate the ground-state energy of strongly-coupled counterion systems by considering a quasi-2D bound state where bound counterions are confined to a layer of molecular thickness. We use a variational approach based on the Gibbs-Bogoliubov inequality for the lower-bound free energy so that the liquid-state theory can be incorporated into the formulations. The soft mean spherical approximation demonstrates that the lowered ground-state energy can be reproduced by the obtained analytical form of a quasi-2D bound state.     

Laser control of magneto-polaron in transition metal dichalcogenides triangular quantum well

We study the dynamic of magneto-polaron condensate in monolayer two dimensional (2D) transition metal dichalcogenides (TMDs) materials of 2H types in triangular quantum well potential. Within both the quantum mechanical Schrödinger approach (QMSA) and the improved Wigner-Brillouin theory (IWBT), Landau energies levels (LELs) are derived. We have shown that the magneto-polaron condensation is enhanced in monolayer MoSe₂ compared to MoS₂, WS₂ and WSe₂. We derive various levels by increasing a magnetic field and laser parameter. We show that the quantum confinement lifts the degeneracy of the Landau levels (LLs) resulting in an anticrossing and crossing. The dephasing effect due to the quantum well potential's parameter plays an important role in the magneto-polaron energy corrections, which are also affected by the amplitude of the laser field. The system presents Stückelberg oscillations which is important for practical applications.     

Vertical copper oxide nanowire arrays attached three-dimensional macroporous framework as a self-supported sensor for sensitive hydrogen peroxide detection

A hierarchical nanostructure consisting of uniform copper oxide nanowires vertically grown on three-dimensional copper framework (CuO NWs/3D-Cu foam) was prepared by a two-step synthetic process. The uniform CuO NWs anchored onto the 3D foam exhibited outstanding electrocatalytic activity towards hydrogen peroxide reduction due to the unique one‐dimensional direction with its excellent catalytic activity and large surface area of 3D substrate, which enhanced electroactive sites and charge conductivity. As a result, a wide linear detection range of 1 µM–1 mM, good sensitivity of 8.87 µA/(mM ⋅ cm²), low detection limit of 0.98 µM, and rapid response time of 5 s to hydrogen peroxide were achieved under a working potential of −0.4 V in phosphate buffer solution (pH of 7.4). In addition, the CuO NWs/3D-Cu foam material showed excellent selectivity to hydrogen peroxide and good resistance against poisonous interferents, including ascorbic acid, dopamine, urea, uric acid, and potassium chloride. Furthermore, the CuO NWs/3D-Cu foam presented good reproducibility, stability, and accurate detection for hydrogen peroxide in real sample; therefore, it may be considered to be a potential free-standing hydrogen peroxide sensor in practical analysis applications.     

无水坝抽水蓄能系统高压溶气问题研究

无水坝抽水蓄能系统利用封闭容器内的高压气体构建虚拟水坝,是兼具压缩空气储能和抽水蓄能优点的新型储能系统。但该系统的封闭容器内水和气在高压状态共存有可能造成水中溶气,从而对水轮机造成汽蚀等破坏。本文采用实际气体状态方程及分子动力学模拟方法,研究了宽广的压力、温度范围下气体在水中的溶解及扩散规律,揭示了水中气体溶解量随时间和水深的变化规律。研究结果表明释能结束后保证水-气共容舱内剩余水的高度大于0.5 m时,高压溶气不会对水轮机产生危害,该结论对系统的工程应用及推广具有指导意义。     

氧化镓纳米材料的制备及其在光电探测方面的应用研究进展

近年来,半导体的纳米材料凭借其奇特的介观物理特性,成为当前研究的热点,特别是纳米金属氧化物。氧化镓纳米材料具备优异的光电、气敏、耐压且低损耗等特性,为材料学、电子学和化学等多个研究领域带来了新的机遇。本文概述了氧化镓纳米结构的制备方法,并展望了其在光电探测方面的应用。