Key Laboratory for Biomass Gasification Technology of Shandong Province, Energy Research Institute, Qilu University of Technology (Shandong Academy of Sciences)
Department of Chemical Engineering, Monash University

本研究通过实验和密度泛函理论模拟(DFT)分析了阿维菌素(AVM)的热降解机理。AVMD热解实验结果表明，在250 °C以上，AVM残渣去除率达到99.88%的峰值。AVM热解产物主要为醇类。通过模拟和过渡态计算，确定的四种潜在降解途径中最有可能的是基于破坏C−O键。模拟结果与实验结果基本一致。这些结果为抗生素安全处置技术的发展提供了理论和经验支持。

In this study, the thermal degradation mechanism of avermectin (AVM) was analyzed via experiments and density functional theory calculations (DFT). The experimental results of AVMD pyrolysis indicated that the removal rate of AVM residues reached peak value of 99.88% above 250 °C. The main product of AVM pyrolysis was alcohols. Based on the C−O bonds breaking, four potential degradation pathways were proposed. The findings of the calculations were in agreement with those of the experiments. These results provide theoretical and empirical guidance for the development of safe antibiotic disposal technology.

周浩, 刘素香, 赵保峰, 王婧薇, 关海滨, 朱地, 李欢, 宋安刚. 实验和密度泛函理论分析阿维菌素的热解机理[J]. 燃料化学学报（中英文）, 2023, 51(8): 1137-1144.

ZHOU Hao, LIU Su-xiang, ZHAO Bao-feng, WANG Jing-wei, GUAN Hai-bin, ZHU Di, LI Huan, SONG An-gang. Analyzing the pyrolysis mechanism of avermectin via experiments and density functional theory[J]. Journal of Fuel Chemistry and Technology, 2023, 51(8): 1137-1144.