Oxidation decomposition mechanism of hexamethyldisiloxane
Journal of Molecular Liquids(2023)
摘要
•The reaction energy barrier between oxygen and MM is lower than the thermal decomposition energy barrier of MM itself.•The main products of MM oxidative decomposition are CH4, CH2O, CO, CO2, SiO and amorphous silica.•CO, CH2O and SiO are mainly produced by intermolecular elimination reactions, extraction reactions.
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关键词
ReaxFF,DFT,MM,Oxidation decomposition
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