Coal/NH3 interactions during co-pyrolysis and their effects on the char reactivity for NO-reduction: A ReaxFF MD study

Dikun Hong, Yajing Guo,Chunbo Wang, Riguang Wei

Fuel（2023）

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摘要

•The coal/NH3 co-pyrolysis characteristics are studied using ReaxFF MD.•Coal promotes NH3 decomposition, but NH3 inhibits coal primary pyrolysis.•NH3 promotes the cracking of tar, while inhibits the polymerization of tar.•Effect of NH3 on the physicochemical structure of char is investigated.•Coal/NH3 co-pyrolysis char has higher reactivity for char-NO reduction.

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关键词

Coal/NH3 co-pyrolysis, Char structure, NO reduction, Reactive molecular dynamic

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