A theoretical investigation of the catalytic decomposition of hydroxylamine nitrate on Ir(110) surface

• Published in: Computational and theoretical chemistry 2023-07, Vol.1225, p.114141, Article 114141
• Main Authors: Zhou, Xiushuang, Wang, Qing, Shi, Zihan, Hu, Xu, Yao, Tianliang, Huang, Yongmin
• Format: Article
• Language: English
• Subjects: Arrhenius parameters; Catalytic decomposition; Density functional theory; Hydrazine nitrate; Monopropellant rocket engine
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114141

The catalytic decomposition mechanism of hydroxylamine nitrate on Ir(110) surface was studied by density functional theory method. [Display omitted] •Four different adsorption configurations and their decomposition pathways over Ir(110) have been found.•The decomposition of HAN starts with the scission of NO bond in NH3OH+ group. NH, OH, H2O and NO2 are the decomposition product.•The scission of NO bond in NO3– group is key to the decomposition rate of HAN. 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(110) surface. The optimized adsorption configurations and decomposition pathways of HAN on Ir(110) were calculated. Four different adsorption configurations and their decomposition pathways over Ir(110) 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 NO 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 NO 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 NO bond and NH bond.