提高氧平衡值的四唑类含能燃烧催化剂的制备、量热学及构效关系研究

项目名称： 提高氧平衡值的四唑类含能燃烧催化剂的制备、量热学及构效关系研究

项目编号： No.21203149

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 杨奇

作者单位： 西北大学

项目金额： 25万元

中文摘要： 高能钝感燃烧催化剂的研发已成为改善固体推进剂燃烧性能的发展方向之一。传统的四唑类含能配合物虽然对固体推进剂的催化燃烧效果较好，但由于其氧平衡值低，还不能发挥出最大催化效能。本项目拟从增加四唑类配合物的环内氧（修饰四唑基团）和配位氧（增加第二配体）入手，探索燃烧催化剂既达到高能钝感的要求、又能提高氧平衡值的设计路线；对合成的四唑类含能配合物进行结构表征，计算氧平衡值；使用微量热法和量化计算求得其标准生成焓；测定配合物的感度，以热分析手段和热分析动力学计算研究其对推进剂主要组份的催化燃烧效果。关联配合物结构-氧平衡值-标准生成焓-催化性能，揭示四唑类含能燃烧催化剂催化燃烧性能随结构变化的规律，为其达到高能-钝感-氧平衡的最佳状态提供热力学依据。这对于提高四唑类含能燃烧催化剂对固体推进剂的催化效能具有重要的理论意义和应用价值。

中文关键词： 含能燃烧催化剂；氧平衡值；量热学；构效关系；

英文摘要： Research and development of combustion catalysts with high energy and low sensitivity have become one of the directions which improve the performance of solid propellant combustion. Although the traditional tetrazole complexes catalyze the solid propellant combustion better, it can not play the maximum catalytic performance because of the low oxygen balance value. The project intends to explore the design route which achieve the unity of high energy and improved oxygen balance value of combustion catalyst by increasing the oxygen from tetrazole ring (modified tetrazolyl group) and coordination oxygen (increase the second ligand). Study the structure characteristics of tetrazole complexes and calculate its oxygen balance value. Get the standard enthalpy of formation by microcalorimetry and quantum chemical calculations. Determine the sensitivity of the complexes and study their catalytic combustion effect on propellant main components by thermal analysis and the calculation of thermal analysis dynamics. The project will reveal the laws that the combustion properties of tetrazole-containing combustion catalysts with the structural changes by associating with the structure, oxygen balance value, standard enthalpy of formation and the catalysis performance of the complexes. The project possess the important theoreti

英文关键词： Energetic combustion catalysts；Oxygen balance value；Calorimetry；Structure-activity relationship；