An experimental, theoretical, and kinetic modeling study of post-flame oxidation of ammonia

Jian, Jie; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Jasper, Ahren W.; Klippenstein, Stephen J.

doi:10.1016/j.combustflame.2024.113325

Title: An experimental, theoretical, and kinetic modeling study of post-flame oxidation of ammonia

Journal Article · 19 January 2024 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2024.113325 · OSTI ID:2477306

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Technical Univ. of Denmark, Lyngby (Denmark)
Argonne National Laboratory (ANL), Argonne, IL (United States)

The post -flame oxidation rate of ammonia was investigated in a novel atmospheric pressure flow reactor at temperatures of 1280 ± 16 K and as a function of residence time and mixture composition (1-10% O₂, dry and moist). The experimental results, as well as selected data from literature, were analyzed using an updated detailed chemical kinetic model. The medium temperature, very lean conditions enhance the importance of reactions of the nitroxyl (HNO) intermediate. High-level theory was used to calculate the rate constant for HNO + NH₂, indicating that this step is significantly faster than values used in literature. Furthermore, a trajectory based approach was used to determine collision efficiencies for selected bath gases for HNO + M. The experimental results show that the NH₃ oxidation rate increases with temperature and O₂ concentration, while the presence of water vapor slightly inhibits reaction. Formation of NO and N₂O was strongly promoted at higher levels of O₂. Modeling results agreed well with the measurements, except at the lowest level of O₂. The predicted oxidation rate of NH₃ was shown to result from a delicate balance between chain branching and terminating steps involving NH₂, H₂NO, and HNO. Recent theoretical work on reactions of these species by Klippenstein and coworkers and Stagni et al. was instrumental in improving modeling predictions. After initiation, NO reached a pseudo -steady-state level, where the pathways to NO were largely balanced by the NH₂ + NO reaction. Nitric oxide was partly oxidized to NO₂, with the NH₂ + NO₂ reaction responsible for most of the N₂O formation. Novelty and significance statement: This study provides the first detailed kinetic analysis of the lean postflame oxidation of ammonia, based on time -resolved flow reactor data in a novel reactor. In addition to the post -flame oxidation rate of ammonia, data for formation of NO and N₂O were compared with modeling predictions. The medium temperature, very lean conditions enhance the importance of reactions of the HNO and H₂NO intermediates. Inclusion in the model of results from recent high-level theoretical work, including present calculations for HNO + NH₂ and HNO + M, was crucial for capturing the observed behavior. It is argued that the post -initiation steady-state NH₃ oxidation rates constitute important data for model validation, along with ignition delays and laminar flame speeds.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2477306

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 261; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: An experimental, theoretical, and kinetic modeling study of post-flame oxidation of ammonia

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