Insights into glycine pyrolysis mechanisms: Integrated experimental and molecular dynamics/DFT simulation studies

Lijian Leng,Lihong Yang,Hongxiao Zu, Jiayi Yang,Zejian Ai,Weijin Zhang,Haoyi Peng,Hao Zhan,Hailong Li,Qifan Zhong

Fuel（2023）

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摘要

•Dehydration of glycine to afford H2O as well as glycylglycine and diketopiperazine.•Decarboxylation of glycine to produce CO2 and amines.•Cyclobutanol, propane, alanine, dimethylamine, acetonitrile, and methylamine, were observed.•The energy barrier of glycyglycine formation was higher than that of diketopiperazine formation.

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关键词

glycine pyrolysis mechanisms,molecular dynamics/dft

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