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] School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] Beijing Institute of Aerospace Testing Technology, Beijing, 100074, China; [3] Shanghai Institute of Space Propulsion, Shanghai Engineering Research Center of Space Engine, Shanghai, 201112, China

年份：2023

外文期刊名：SSRN

收录：EI(收录号：20230320405)

语种：英文

外文关键词：Activation energy - Chemical bonds - Density functional theory - Hydrazine - Molybdenum compounds

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 nitrate group preferentially decomposes in all possibilities. Moreover, due to the high activation and desorption energies, H2O molecules are more likely to be generated in the gas phase rather than preferentially formed on the surface. By calculating the activation energies of each elementary reaction, it can be concluded that one of the N-O bond cleavage with the barrier energy of 0.32 eV plays a decisive role in the decomposition of the nitrate group. ? 2023, The Authors. All rights reserved.