文献类型：期刊文献

英文题名：The catalytic decomposition mechanism of hydroxylamine nitrate on the Ru(101) surface

作者：Shen, Yu[1];Shi, Zihan[1];Zhou, Xiushuang[1];Hu, Xu[1];Yao, Tianliang[2];Huang, Yongmin[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Specially Funct Polymer Mat & Related Tech, Minist Educ, Shanghai, Peoples R China;[2]Shanghai Engn Res Ctr Space Engine, Shanghai Inst Space Prop, Shanghai 201112, Peoples R China

年份：2026

卷号：1255

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001609215500004)】；

基金：This work was sponsored by the Fundamental Research Funds for the Central Universities (No. JKJ01251555) and Program of Shanghai Ac-ademic/Technology Research Leader (No. 22XD1422000) .

语种：英文

外文关键词：Ru(101) surface; Catalytic decomposition; DFT; Hydroxylamine nitrate

摘要：To address the need for low-cost hydroxylamine nitrate (HAN) propellant decomposition catalysts, research was conducted to investigate the catalytic reaction mechanism of Ru-based catalysts. Quantum chemical calculation methods were employed to study the catalytic decomposition mechanism of HAN molecules on the Ru(101) surface. The research results show that HAN primarily adsorbs on the catalyst surface in the form of Ru-O bond. First, the N-O bond in the NO3- group of HAN undergoes cleavage, generating NO2 and O. Subsequently, O reacts with NH3OH, abstracting two H atoms to form NH2O and H2O. After the decomposition of HAN is completed, NH2O and NO2 undergo independent catalytic decomposition. For NH2O, the process starts with the cleavage of the N-O bond, ultimately forming N and H2O, while for NO2, the decomposition involves the detachment of O atoms, eventually transforming N and O.