文献类型：期刊文献

英文题名：A theoretical investigation of the catalytic decomposition of hydroxylamine nitrate on Ir(110) surface

作者：Zhou, Xiushuang[1];Wang, Qing[2];Shi, Zihan[1];Hu, Xu[1];Yao, Tianliang[3];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;[3]Shanghai Engn Res Ctr Space Engine, Shanghai Inst Space Prop, Shanghai 201112, Peoples R China

年份：2023

卷号：1225

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;EI(收录号：20230069284);WOS:【SCI-EXPANDED(收录号:WOS:001001947200001)】；

基金：This work was sponsored by Program of Shanghai Academic/Technology Research Leader (No. 22XD1422000) , Shanghai Sailing Program (No. 21YF140800) and the Open, cooperate and innovate fund' of Xi'an Modern Chemistry Research Institute (No. SYJJ20210403) .

语种：英文

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

摘要：Hydroxylamine nitrate (HAN) based propellant, with high energy performance and non-toxic, is regarded as an ideal propellant for monopropellant rocket engine. Density functional theory calculation was carried out to investigate the catalytic decomposition of HAN on Ir(1 1 0) surface. The optimized adsorption configurations and decomposition pathways of HAN on Ir(1 1 0) were calculated. Four different adsorption configurations and their decomposition pathways over Ir(1 1 0) have been found. The transformation of H from HNO3 to NH2OH happens in all adsorption configurations. In most situations, the decomposition of HAN starts with the scission of N-O bond in NH3OH+ group. NH, OH, H2O and NO2 are the decomposition product. Compared with the barrier energy of each elementary reaction, the scission of N-O bond in NO3- group is key to the decomposition rate of HAN. Among all products, NO2 and NH can be decomposed into N, O and H by scission of N-O bond and N-H bond.