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Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide

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Abstract

Applications of nitrous oxide (N2O) as an oxidant in green propellants and propulsion systems have attracted a lot of attention. In this study, the reaction pathways for the oxidation of ammonia (NH3) with N2O were studied using the B3LYP/6-31++G** method of density functional theory (DFT). The results reveal that the reaction between N2O and NH3 proceeds through a chain reaction mechanism. N2O reacts with NH3 to form N2 and NH3O first and then NH3O decomposes into NH3 and O. This process corresponds to the apparent reaction N2O+M=N2+O+M (M=NH3), but the energy barrier of the process (183.49 kJ/mol) is much lower than the direct decomposition reaction of N2O=N2+O (279.05 kJ/mol). The O radical produced in this process reacts subsequently with NH3 and N2O to produce more radicals such as NH2, OH, and NO, which will take part in further reactions like NH3+OH=NH2+H2O and NH2+NO=N2+H2O until the reactants are consumed.

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Funding

The authors thank the Open Research Fund Program of Science and Technology on Aerospace Chemical Power Laboratory (STACPLXXXXXXXX) for the financial support.

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Authors and Affiliations

  1. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, People’s Republic of China

    Yuyan Li, Sen Xu, Xuedong Gong & Feng Pan

  2. Science and Technology on Aerospace Chemical Power Laboratory, Hubei Institute of Aerospace Chemotechnology, Xiangyang, Hubei, 441003, People’s Republic of China

    Yuyan Li & Aimin Pang

  3. Beijing Key Laboratory of Research and Application for Aerospace Green Propellants, Beijing Institute of Aerospace Testing Technology, Beijing, People’s Republic of China

    Rongpei Jiang

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  1. Yuyan Li
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Correspondence to Feng Pan.

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Li, Y., Jiang, R., Xu, S. et al. Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide. J Mol Model 26, 48 (2020). https://doi.org/10.1007/s00894-020-4291-1

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  • DOI: https://doi.org/10.1007/s00894-020-4291-1

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