Multi-Structural Kinetics Study on H-atom Abstraction from Fuel Molecules by ṄH2 Radicals with Anharmonicity, Recrossing and Tunneling Effects

Jingwu Sun; Zhaolin Fu; Junyue Zhang; Zhiping Tao; Mengyuan Wang; Chong-Wen Zhou

doi:10.1039/d5cp04721h

January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

Multi-Structural Kinetics Study on H-atom Abstraction from Fuel Molecules by ṄH2 Radicals with Anharmonicity, Recrossing and Tunneling Effects

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Key Points

This research aims to explore how ṄH2 radicals abstract hydrogen atoms from fuel molecules in ammonia combustion.
Analyzed multi-structural kinetics involving ṄH2 radicals and fuel molecules.
Considered factors like anharmonicity, recrossing, and tunneling effects in HAA reactions.
Modeling of reaction pathways under different combustion conditions.
Identified significant effects of anharmonicity and recrossing on reaction rates.
Showed tunneling effects increased efficiency in hydrogen abstraction.
Quantified variations in reactivity across different fuel molecules.

Implication

Multi-structural kinetics study investigates hydrogen atom abstraction from fuel molecules, highlighting combustion impacts.

Abstract

Hydrogen atom abstraction (HAA) reactions by ṄH2 radicals from fuel molecules are critical in ammonia combustion chemistry, particularly in the co-combustion of ammonia with high reactivity fuels, as these C-N...

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Cite This Study

Sun et al. (2026) studied this question.

synapsesocial.com/papers/6a211780d499ed480b1704d3 https://doi.org/10.1039/d5cp04721h

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Multi-Structural Kinetics Study on H-atom Abstraction from Fuel Molecules by ṄH2 Radicals with Anharmonicity, Recrossing and Tunneling Effects

Key Points

Implication

Abstract

Discussion

Cite This Study

Multi-Structural Kinetics Study on H-atom Abstraction from Fuel Molecules by ṄH2 Radicals with Anharmonicity, Recrossing and Tunneling Effects

Key Points

Implication

Abstract

Discussion

Cite This Study

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