Yang Xinbo, Li Nan, Li Yuchuan, Pang Siping
School of Material Science & Engineering, Beijing Institute of Technology, Beijing, China.
School of Mechatronical Engineering, Beijing Institute of Technology, Beijing, China.
Front Chem. 2022 Sep 21;10:1005816. doi: 10.3389/fchem.2022.1005816. eCollection 2022.
As an important component of energetic materials, high-energy oxidant is one of the key materials to improve their energy. The oxidizability of oxidant directly determines the intensity of combustion or explosion reaction. It is generally believed that when the nature of reductant is certain, the stronger the oxidizability, the more intense the reaction. Dioxygenyl cation (O ) and pentazenium cation (N ) are two kinds of super oxidizing ions, which oxidizability are comparable to that of fluorine. A series of high energetic ionic salts with O , N and various anions as active components are designed, and the results show that: 1) Most ionic salts have appropriate thermodynamic stability, high density (up to 2.201 g/cm), high enthalpy of formation (up to 1863.234 kJ/mol) and excellent detonation properties (up to 10.83 km/s, 45.9 GPa); 2) The detonation velocity value of O (nitrotetrazole--oxides) and OB(N) exceed 10.0 km/s, and the detonation pressure exceed 45.0 GPa because of the O salts have higher crystal density (g/cm) and oxygen balance than that of N salts; 3) With a higher nitrogen content than O , the N salts have higher enthalpy of formation, which exceed 330 kJ/mol than that of O salts; 4) The linear spatial structure of N leads the salts to reduce their density. Encouragingly, this study proves that these super oxidizing ions have the potential to become high-energy oxidants, which could be a theoretical reference for the design of new high energetic materials.
作为含能材料的重要组成部分，高能氧化剂是提高其能量的关键材料之一。氧化剂的氧化性直接决定燃烧或爆炸反应的强度。一般认为，当还原剂性质一定时，氧化性越强，反应越剧烈。二氧基阳离子（O）和五唑阳离子（N）是两种超强氧化性离子，其氧化性与氟相当。设计了一系列以O、N和各种阴离子为活性成分的高能离子盐，结果表明：1）大多数离子盐具有适当的热力学稳定性、高密度（高达2.201 g/cm）、高生成焓（高达1863.234 kJ/mol）和优异的爆轰性能（高达10.83 km/s，45.9 GPa）；2）由于O（硝基四唑-氧化物）和OB（N）的O盐比N盐具有更高的晶体密度（g/cm）和氧平衡，其爆速值超过10.0 km/s，爆压超过45.0 GPa；3）N盐的氮含量高于O盐，具有更高的生成焓，比O盐高出330 kJ/mol以上；4）N的线性空间结构导致盐的密度降低。令人鼓舞的是，本研究证明这些超强氧化性离子有潜力成为高能氧化剂，可为新型含能材料的设计提供理论参考。
