The catalytic decomposition mechanism of NO2 on NG was simulated using density functional theory( DFT) at the B3LYP/6⁃31+G( d, p) level. Compared with the homolysis of O—NO2 and the intra⁃molecular elimination of HNO2 , NO2 has sig⁃nificant catalytical effect on the decomposition of NG. There are two possible ways of the catalytic decomposition of NG by NO2 , named α⁃H catalytic hydrogen abstraction and β⁃H catalytic hydrogen abstraction. Their energy barriers are 105. 337 kJ/mol and 124.381 kJ/mol, respectively, which indicates that α⁃H catalytic hydrogen abstraction occurs more easily.%采用密度泛函理论（ DFT）在B3LYP／6⁃31＋G（ d，p）水平上模拟计算了NO2对硝化甘油（ NG）催化分解的反应机理。通过与O—NO2均裂、HNO2分子内消去反应对比发现，NO2分子对NG分解反应有显著的催化效应；NG的催化分解途径有α⁃H夺氢催化和β⁃H夺氢催化，计算得出2种途径的反应能垒分别为105．337 kJ／mol和124．381 kJ／mol，说明α⁃H夺氢催化更容易发生。
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