#6479. Theoretical kinetics predictions for NH2 + HO2

November 2026publication date
Proposal available till 25-05-2025
4 total number of authors per manuscript0 $

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Journal’s subject area:
Physics and Astronomy (all);
Chemical Engineering (all);
Chemistry (all);
Energy Engineering and Power Technology;
Fuel Technology;
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Abstract:
Recent modeling studies of NH3 oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing literature mechanisms. In this study high level theoretical kinetics predictions have been obtained for the reaction of NH2 with HO2, which has previously been highlighted as an important reaction with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations including large basis sets and high-level corrections to yield high accuracy (?0.2 kcal/mol) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature and pressure dependent kinetics. For the radical-radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies.
Keywords:
Ab Initio Kinetics; NH3 oxidation; NOx; Theoretical kinetics

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