Mechanism on the effect of sodium on the heterogeneous reduction reaction of NO by Char(N)

Jiancheng Yang,Long Chen,Jiachun Su,Yuan Huang,Mingkai Zhang,Mengkai Gao,Mingtao Yang,Shilei Yuan,Xin Wang,Boxiong Shen

Fuel（2022）

引用 14|浏览8

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摘要

•The reaction energy barrier was reduced when doped with Na.•Char(N)–NO on the surface of the armchair was easier to occur than that of the zigzag one.•The heterogeneous reduction was a unidirectional reaction that proceeds spontaneously at high temperatures.

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关键词

NO,Nitrogen-containing char,Heterogeneous reduction,Density function theory,Sodium,High alkali coal

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