Study on the spontaneous combustion and oxidation mechanism of low molecular ketone compounds in coal

Xiaobo Wang,Hanzhong Deng,Cunbao Deng,Chuanbo Cui,Yafei Shan,Zhiqiang Song

Fuel（2022）

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摘要

•The active sites of 3-pentanone molecule were determined.•The effect mechanism of 3-pentanone molecule on spontaneous combustion of coal was revealed.•The priority order of each reaction channel is Path 5 > Path 2 > Path 1 > Path 3 > Path 4.

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关键词

Coal spontaneous combustion,Low molecular compound,Quantum chemistry,Active site,Reaction channel

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