The influence of high pressure on the structural stability,Vickers hardness and mechanical properties of Re and Ru dodecaborides

We apply the first-principles approach to study the structural stability, Vickers hardness, and elastic modulus of ReB₁₂ and RuB₁₂. In particular, we further investigate the influence of high pressure on the structural stability and mechanical properties of ReB₁₂ and RuB₁₂. The calculated results show that ReB₁₂ and RuB₁₂ are thermodynamic stability under high pressure. Here, ReB₁₂ is more thermodynamic stability than that of the RuB₁₂. The calculated Vickers hardness of ReB₁₂ and RuB₁₂ is 16.25 and 16.55 GPa, respectively. It is found that the calculated elastic constants and elastic modulus of ReB₁₂ and RuB₁₂ increase with increasing pressure. In particular, the calculated elastic constants and elastic modulus of ReB₁₂ are larger than that of the RuB₁₂. The calculated electronic structure shows that the high hardness and elastic modulus of ReB₁₂ and RuB₁₂ are attributed to the 3D network B-B covalent bonds.     

热分析联用技术及其在金属材料领域中的应用

热分析联用技术是在热重分析基础上,将多种检测手段并用,准确地研究材料的结构、组成、热反应等特性,从而揭示材料热分解过程本质的技术。在程序升温过程中,利用热分析联用技术对金属材料的质量和热量变化及热分解产物成分等信息进行检测,能更精准地研究金属材料的组成和热分解特性。该文在热重分析法的基础上,着重介绍了其与差热分析、差示扫描量热分析、傅里叶红外光谱分析、质谱分析等分析方法的联用,并以金属材料研究为例,分析了热分析联用技术在金属材料的结构、性能测定等方面的应用,同时展望了热分析联用技术的应用前景。     

基于钨(钼)酸铋半导体复合材料的合成及其在光催化降解中的应用

由于全球的工农业的迅速发展,水污染已成为人类所面临的最大危机。基于半导体光催化法是治理水污染的绿色技术之一,能够有效地降解和去除水中的污染物。在众多光催化材料中,金属氧化物半导体由于其具有低毒性、高稳定性和对水溶液中化学腐蚀的较高的抵抗力等优点,而被科学家们广泛地研究和应用。其中,三元组分的金属氧化物因其具有较窄的禁带宽度和可见光响应性质,在光催化降解领域上的能力已经超过其他的金属化合物。本文系统地介绍了两种典型的三元金属氧化物——钨酸铋和钼酸铋,围绕着基于钨酸铋和钼酸铋的复合型催化剂的制备和在光催化降解废水处理领域中的应用以及发展进行了综述,提出了目前关于钨酸铋和钼酸铋的复合材料的设计、机理研究和改性修饰方法中的所存在的主要问题,并对未来的发展趋势进行了展望。     

分子凝胶:从结构调控到功能应用

作为一类典型软物质材料,近年来分子凝胶在生物医学、柔性电子设备、晶体控制生长、水体净化,以及3D打印材料、微纳米材料和高能量密度材料制备等领域表现出巨大的应用潜力,受到人们越来越多的关注。如何提高分子凝胶结构调控效率,拓展分子凝胶功能,促进分子凝胶实际应用已经成为新阶段分子凝胶研究的主要内容。本文结合本课题组的研究工作,从动态共价键调控分子凝胶力学性能、分子凝胶促进高品质有机晶体制备和高性能多孔高分子材料的分子凝胶(凝胶乳液)软膜板制备三个方面阐述分子凝胶的结构调控和功能化应用研究。在此基础上,简要展望分子凝胶研究的发展趋势。     

无机纳米与多孔材料合成中的凝聚态化学

所谓凝聚态,一般意义上是指液态和固态,而凝聚态化学,即是在固相和液相中的各种化学过程。在无机材料,特别是无机纳米与多孔材料的合成制备中,凝聚态化学过程贯穿其中,几乎无处不在。在固相材料合成过程中,通过液相中的各种化学反应以获得目标固体材料的所需组分和物相,也许就是无机材料合成中一个最基本的凝聚态化学问题;而多孔如微孔或介孔材料合成中,更涉及伴随组分和物相形成过程中的孔结构形成与调控;进一步,在制备面向实际应用如催化剂和药物载体时,则在以上的各项要求之外,还必须考虑材料的表面活性位、缺陷等关键因素,以及颗粒尺寸、分散性和形貌等几何和物理特性。本文以无机氧化物为对象,讨论了无机材料在凝聚态化学合成过程中的几个侧面,包括纳米颗粒和粉体的化学合成方法,多孔材料的合成和多孔复相结构的合成调控,以及多级孔结构沸石的合成制备与催化性能,以期能加深对材料合成中凝聚态化学过程的认识,并期待以凝聚态化学为指导,进一步推动无机材料特别是纳米多孔材料合成的发展。     

废旧锂离子电池正极材料资源化回收与再生

随着电子设备的普及和电动汽车行业的迅速崛起,作为提供能量来源的锂离子电池发挥着重要的作用。以钴酸锂、磷酸铁锂以及三元正极材料为代表的锂离子电池产销量不断增加;与此同时,为了提供更长的续航时间以及续航稳定性,新型锂离子电池材料的研究工作也在不断推进。在此背景下,锂离子电池正极材料的失效、废弃以及资源化回收再生的过程就显得愈发重要,如何在下游解决报废锂离子电池处理的问题也逐渐提上日程。基于此,本文分别从湿法和火法再生两个角度对废旧锂离子电池正极材料的回收和再生过程进行了介绍,包括回收条件优化的方法、较为新颖的回收再生方法以及再生材料的性能等,并总结了回收再生过程的杂质元素,包括铝、铜等元素对再生材料结构和性能的影响以及工业上常用的回收废旧锂离子电池的方法和环境影响。最后对锂离子电池回收的方法进行总结并进行展望。     

Recent strategy(ies) for the electrocatalytic reduction of CO2: Ni single-atom catalysts for the selective electrochemical formation of CO in aqueous electrolytes

To decrease the global carbon footprint concerns and to diminish the energy crisis, electrocatalytic reduction of CO₂ which results in the formulation of value-added chemicals is a potential solution. In this review, single-atom catalysts (SACs) which are rapidly growing and being developed as the stimulating catalytic materials for electrocatalytic reduction of CO₂ with improved selectivity, efficiency, and stability are considered. Various factors which are responsible for the efficient CO₂ reduction are discussed. The pyrolytic approach for the preparation of Ni-based SACs and the maximum atom utilization efficiency for the desirable production of CO from CO₂ are highlighted.     

Spinel–rocksalt transition as a key cathode reaction toward high-energy-density magnesium rechargeable batteries

Mg-metal-anode rechargeable battery (MRB) has been a promising candidate for next-generation batteries with high energy densities and high safety. The lack of high-performance cathode materials, however, retards the development of MRBs. In recent years, it has been revealed that various spinel oxides can accommodate a large amount of Mg, exhibiting relatively high potentials (2–3 V vs. Mg²⁺/Mg) and high capacities (～150 mAh g^?1) accompanied by the coherent structural transformation into the rocksalt structure. This review summarizes the recent progress in the development of such spinel–rocksalt transition materials from the viewpoints of the reaction mechanisms, design guidelines of spinel oxides (for tailoring the redox potential, volume change, and cyclability), and challenges to construct full-cell MRBs.     

First principles calculations of oxygen reduction reaction at fuel cell cathodes

The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO₃-type materials are used for this purpose. The dominating surface terminations are (001) AO and BO₂, with the relative fractions depending on materials composition and ambient conditions.Here, results of recent large-scale first principles (ab initio) calculations for the two alternative polar (La,Sr)O and MnO₂ (001) terminations of (La,Sr)MnO₃ cathode materials are discussed. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller compared to MnO₂, which leads to drastically decreased estimated ORR rates. Thus, it is predicted for prototypical SOFC cathode materials that the BO₂ termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases, which slows down cathode kinetics.     

Room temperature thermoelectric performance of Methyl Ammonium Lead Iodide Perovskite and their MWCNT-PANI composites

The excellent properties of Methyl Ammonium Lead Iodide (MAPI) have already created an extensive research interest in photovoltaic applications. However, their utility in thermoelectric application is still not realized thoroughly by researchers. By continuing this interest, we have explored the formation of low dimensional CH₃NH₃PbI₃ (MAPI) perovskite in presence of Polyaniline (PANI) and Multi-Walled Carbon Nanotubes (MWCNT) and its thermoelectric performance. For this purpose, a two stage, in-situ synthesis method was developed to prepare various composites such as MAPI-PANI, MWCNT-MAPI and MWCNT-PANI-MAPI. The as-formed MWCNT-PANI-MAPI composite revealed p-type conductivity with enhanced ZT (up to ~20,000 times) and power factor (3000 times) at room temperature as compared to pristine MAPI sample. Finally, we have demonstrated a proto-type thermoelectric power generator (TE device) fabricated using the best performing composite sample and measured its power output and efficiency at varied δT.