Thermal decomposition mechanism study of 3-nitro-1,2,4-triazol-5-one (NTO): Combined TG-FTIR-MS techniques and ReaxFF reactive molecular dynamics simulations

TG-FTIR-MS techniques and ReaxFF molecular dynamics (ReaxFF MD) simulations are used to identify the main thermal decomposition intermediate and final products of 3-nitro-1,2,4-triazol-5-one (NTO). The study results show that the main intermediate products are C₂HO₃N₄, C₂H₃O₃N₄, C₂N, NO₂ and the main final gas products are H₂O, CO₂, N₂, NH₃, H₂, CH₄, among which C₂HO₃N₄ is the first generated intermediate product with the largest abundance and N₂ is the first generated final product with the largest abundance. In addition, the main chemical reactions during NTO thermal decomposition are obtained by ReaxFF MD simulations. Based on the generation time of the intermediate products, final products and the main chemical reactions, three main decomposition paths of NTO are obtained, i.e. NTO → N₂ + C₂H₂O₃N₂ → OH + C₂HO₂N₂ → H + C₂O₂N₂ → NO₂ + C₂N → …, NTO → H + C₂HO₃N₄ → N₂ + C₂HO₃N₂ → OH + C₂O₂N₂ → NO₂ + C₂N → … and NTO + H → C₂H₃O₃N₄ → H₂O + C₂HO₂N₄ → N₂ + C₂HO₂N₂ → NO₂ + C₂HN → H + C₂N → … According to the experimental and simulation results, thermal decomposition mechanisms of NTO are obtained.