文献类型：期刊文献

英文题名：A DFT investigation of hydrazine nitrate dissociation mechanism on MoN (001)

作者：Shi, Zihan[1];Wang, Qing[2];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 Inst Space Prop, Shanghai Engn Res Ctr Space Engine, Shanghai 201112, Peoples R China

年份：2024

卷号：1235

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001223556600001)】；

基金：This work was sponsored by Shanghai Sailing Program (No. 21YF140800) and Program of Shanghai Academic/Technology Research Leader (No. 22XD1422000) .

语种：英文

外文关键词：Hydrazine nitrate; Molybdenum nitride; DFT; Catalytic decomposition

摘要：Hydrazine nitrate (HN) is an important additive for hydrazine-based monopropellant. In this work, density functional theory (DFT) was adopted to calculate the decomposition process of HN components on MoN (001) catalyst surface. Firstly, two stable adsorption configurations of hydrazine nitrate were identified and determined the catalytic decomposition pathway of the thermodynamically favorable configuration. Pathway analysis revealed that the nitric acid group preferentially decomposes in all pathways. Moreover, due to the high activation and desorption energies, H2O molecules are more likely to be generated in the gas phase rather than preferentially adsorbed on the surface. By calculating the activation energies of each elementary reaction, it can be concluded that the cleavage of the N-O bond in NO3- with the barrier energy of 0.32 eV plays a decisive role in the decomposition of the HN molecule.