文献类型：期刊文献

英文题名：DFT study on decomposition of hydrazine nitrate on Ir(100) surface

作者：Li, Shantong[1];Li, Mengzhu[2];Zhou, Xiushuang[1];Hu, Xu[1];Wang, Qing[2];Jiang, Rongpei[2];Huang, Yongmin[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]Beijing Inst Aerosp Testing Technol, Beijing 100074, Peoples R China

年份：2022

卷号：1217

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000882128900002)】；

基金：This work was sponsored by Shanghai Sailing Program (No. 21YF140800) and the Fundamental Research Funds for Central Universities (No. 50321041917001) .

语种：英文

外文关键词：Monopropellant rocket engine; Hydrazine nitrate; Catalytic decomposition; Density functional theory; Arrhenius parameters

摘要：Hydrazine nitrate (HN) is an efficient additive for hydrazine based monopropellant to decrease the freezing temperature. Density functional theory calculation was carried out to investigate the catalytic decomposition of HN on Ir(1 0 0) surface. The most stable molecular structure of HN was identified, while the optimized adsorption configurations of HN on Ir(1 0 0) were calculated. Three decomposition pathways over Ir(1 0 0) have been found. The scission of N-O bond in HNO3 group happens in all three pathways. When HN is adsorbed by HNO3 group, the N2H4 group exhibits dehydrogenation when at bridge and desorption at top site. The scission of N-N bond can be found when HN is adsorbed by N2H4 group. The rate expressions based on Arrhenius parameters for referred reactions were obtained by transition state theory. Compared with the activation energy of each elementary reaction, the scission of N-O bond in HNO3 group is key to the decomposition rate of HN.