基于离子液体的炭材料制备、改性及应用

离子液体因其熔点低、液态温域宽、蒸气压低、热稳定性高、电导率高、电化学窗口宽、结构可设计及对许多化合物的亲和性等系列性能而引起人们广泛关注。离子液体在炭材料制备、改性领域展示出了良好的前景及巨大的应用潜力,可直接作为碳源,经过高温炭化实现杂原子掺杂制备多孔炭材料;离子液体也可充当反应介质和致孔剂,将生物质转化为多孔炭材料;此外,由于离子液体与炭材料相容性较好,可以用于多孔炭材料改性制备炭复合材料。基于离子液体的炭材料在电催化、超级电容器、吸附分离及生物医学等领域具有潜在的应用价值。本文总结了基于离子液体炭材料的制备、改性及应用最新研究进展,并着重介绍了其在能源和环境相关领域的应用。     

钙钛矿材料组分调控策略及其光电器件性能研究进展

近年来，钙钛矿太阳电池的光电转换效率取得了爆发式增长，这与电池中钙钛矿薄膜的制备工艺和材料组分密切相关.关于钙钛矿薄膜的制备方法，相关的研究报道及综述较多，然而钙钛矿材料组分调控方面的研究梳理工作相对缺乏.本综述总结了近年来不同组分体系钙钛矿材料的研究进展，包括有机无机铅卤钙钛矿、全无机铅卤钙钛矿、少铅钙钛矿以及无铅钙钛矿.重点介绍了不同体系中具有代表性的材料组分及其对器件性能的影响，旨在梳理通过组分调控提高钙钛矿电池的效率及稳定性的研究思路，最终实现商业化应用.     

分子电子学的新进展

分子尺度电子学通过构筑基于微尺度电极和单个分子或者少量分子聚集体的"电极-分子-电极"结，研究跨越分子的电荷输运性质.它将分子本征化学特性与器件构筑相结合，考察分子的理化特性与电荷输运的构效关系，揭示微尺度的量子输运动力学原理，并探索基于分子的功能电子器件.是一个集化学、物理学与微电子学为一体的交叉学科.总结整理了分子电子学近些年在器件制备、输运机理及应用方面部分有代表性的进展.     

废水中有机污染物降解机理的研究方法

我国废水排放总量较大,且废水中含有的多种有机污染物一直是人类生命健康的潜在威胁,因此对废水处理的研究必不可少,而理解废水中有机污染物的降解机理是处理各种废水的基础.本综述概述了国内外针对各种有机污染物降解机理的研究方法,主要包括实验手段和计算模拟两大类.实验手段中主要采用光谱分析技术检测有机污染物降解过程中生成的中间产物,进而推测有机污染物的降解路径.但是由于实验条件和实验方法的不同,对于同种物质的降解机理研究,不同的实验结果存在着争议.基于量子化学计算、定量构效关系模型（QSAR）、定量结构-生物降解性能关系模型（QSBR）、统计分子碎化模型（SMF）等计算模拟方法为有机污染物降解机理的研究提供了新的方法.将实验手段和计算模拟有机结合起来,可为有机污染物的降解机理研究提供参考和指导.     

A self-assembly/disassembly two-photo ratiometric fluorogenic probe for bacteria imaging

A fluorogenic probe for bacteria imaging was reported. The binding with anionic bacterial surfaces disassembled the self-assembly probe to turn-on the fluorescence and shift pyrene monomer/excimer ratiometric signals.     

On-Surface Synthesis of One-Dimensional Carbon-Based Nanostructures via C−X and C−H Activation Reactions

The past decades have witnessed the emergence of low-dimensional carbon-based nanostructures owing to their unique properties and various subsequent applications. It is of fundamental importance to explore ways to achieve atomically precise fabrication of these interesting structures. The newly developed on-surface synthesis approach provides an efficient strategy for this challenging issue, demonstrating the potential of atomically precise preparation of low-dimensional nanostructures. Up to now, the formation of various surface nanostructures, especially carbon-based ones, such as graphene nanoribbons (GNRs), kinds of organic (organometallic) chains and films, have been achieved via on-surface synthesis strategy, in which in-depth understanding of the reaction mechanism has also been explored. This review article will provide a general overview on the formation of one-dimensional carbon-based nanostructures via on-surface synthesis method. In this review, only a part of the on-surface chemical reactions (specifically, C−X (X=Cl, Br, I) and C−H activation reactions) under ultra-high vacuum conditions will be covered.     

Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor

The BLUF (blue light sensor using flavin adenine dinucleotide) domain is widely studied as a prototype for proton coupled electron transfer (PCET) reactions in biological systems. In this work, the photo-induced concerted PCET reaction from the light state of the AppA BLUF domain is investigated. To model the simultaneous transfer of two protons in the reaction, two-dimensional potential energy surfaces for the double proton transfer are first calculated for the locally excited and charge transfer states, which are then used to obtain the vibrational wave function overlaps and the vibrational energy levels. Contributions to the PCET rate constant from each pair of vibronic states are then analyzed using the theory based on the Fermi's golden rule. We show that, the recently proposed light state structure of the BLUF domain with a tautomerized Gln63 residue is consistent with the concerted transfer of one electron and two protons. It is also found that, thermal fluctuations of the protein structure, especially the proton donor-acceptor distances, play an important role in determining the PCET reaction rate. © 2018 Wiley Periodicals, Inc.     

A theoretical investigation on the structures of (NH3)·(H2SO4)·(H2O)0-14 clusters

Ternary clusters (NH₃)·(H₂SO₄)·(H₂O)_n have been widely studied. However, the structures and binding energies of relatively larger cluster (n > 6) remain unclear, which hinders the study of other interesting properties. Ternary clusters of (NH₃)·(H₂SO₄)·(H₂O)_n, n = 0-14, were investigated using MD simulations and quantum chemical calculations. For n = 1, a proton was transferred from H₂SO₄ to NH₃. For n = 10, both protons of H₂SO₄ were transferred to NH₃ and H₂O, respectively. The NH₄⁺ and HSO₄⁻ formed a contact ion-pair [NH₄⁺-HSO₄⁻] for n = 1-6 and a solvent separated ion-pair [NH₄⁺-H₂O-HSO₄⁻] for n = 7-9. Therefore, we observed two obvious transitions from neutral to single protonation (from H₂SO₄ to NH₃) to double protonation (from H₂SO₄ to NH₃ and H₂O) with increasing n. In general, the structures with single protonation and solvated ion-pair were higher in entropy than those with double protonation and contact ion-pair of single protonation and were thus preferred at higher temperature. As a result, the inversion between single and double protonated clusters was postponed until n = 12 according to the average binding Gibbs free energy at the normal condition. These results can serve as a good start point for studies of the other properties of these clusters and as a model for the solvation of the [H₂SO₄-NH₃] complex in bulk water.     

Preparation and adhesive properties of colored Ti/Zr-based conversion coating on aluminum foil for lithium battery packaging

In this study, an aluminum (Al) foil used for lithium ion battery packaging film was treated with titanium (Ti)/zirconium (Zr) solution containing hexafluorotitanic acid and hexafluorozirconic acid using tannic acid as a colorant and metavanadate as an accelerator, respectively, and a golden conversion coating was successfully deposited on the surface of Al foil. The morphology and composition of the coating were characterized by scanning electron microscopy, energy dispersive spectroscopy, and X-ray photoelectron spectroscopy, and the hydrophilicity was assessed by contact angle measurement. The effect of Ti/Zr treatment on the adhesion properties of Al foil was evaluated by T-peeling test and compared with that of traditional chromate-phosphate treatment. The results show that tannic acid contributes to the formation of the golden coating, and metavanadate accelerates the formation of the conversion coating. The results also indicate that the Ti/Zr-based conversion coating is mainly composed of Al₂O₃, Al (OH)₃, AlF₃, TiO₂/ZrO₂, NH₄VO₃, and V₂O₅. The Ti/Zr treatment cannot only improve the heat-sealing strength, but also the T-peeling strength by approximately 12 times compared with that of untreated Al foil. Thus, Ti/Zr treatment has the potential to replace the traditional chromate conversion treatment.     

Liquid-liquid Extraction System Based on Non-ionic Surfactant-salt-H_2O and Mechanism of Drug Extraction

The utilization of solid-liquid extraction system based on polymer-(NH4)2SO4 -H2O on separation of metal ions and bio-active substances has been summarized1. Cloud point extraction (CPE) benefits the environment and has been used in separation of metal chelates, biomacromolecules and in pretreatment of environmental samples2-4. In a 10 mL color comparison tube 20% PEG-1000 and 2.5 g (NH4)2SO4 were chosen as phase separation condition at pH 5.5. The average extraction efficiencies we…