Kinetic Mechanism Development and Pollutant Chemistry in NH 3 /H 2 /CH 4 Combustion
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Author(s)
Shin, Sunkyu
Kao, Yu-Chi
Pekkanen, Timo
Qian, Yujie
Li, Yi-Pei
Green, William
Date Issued
December 31, 2026
Journal
The Journal of Physical Chemistry A
Publisher
American Chemical Society
Version
Author's final manuscript
Abstract
Ammonia (NH 3) is a promising carbon-free fuel, but because it is difficult to combust, blending ammonia with co-fuels such as H 2 and CH 4 is one approach to improve combustibility. However, the underlying chemical interactions, particularly coupled carbon-nitrogen (C-N) pathways, become increasingly complex as fuel composition expands. Existing kinetic mechanisms are typically constructed by manually merging NH 3 and hydrocarbon sub-mechanisms, often with limited systematic treatment of C-N cross chemistry and frequently involving empirical tuning of kinetic parameters. In this work, a comprehensive kinetic mechanism for NH 3 /H 2 /CH 4 combustion is developed using the Reaction Mechanism Generator without any empirical parameter tuning. The mechanism builds upon a previously validated NH 3 /H 2 model and a recent, high-quality hydrocarbon mechanism. C-N chemistry is obtained from the literature when available and automatically constructed with Reaction Mechanism Generator when not. For select important reactions, we calculated kinetic parameters in this work. The developed mechanism is validated against laminar-burning velocities, ignition-delay times, and flow-reactor and jet-stirred-reactor measurements, showing good agreement over a wide range of conditions. Using the validated model, pollutant formation and consumption pathways for NO x , N 2 O, HCN, and CO are systematically investigated across the ternary composition space.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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