Graphene oxide (GO) has a catalytic effect on the thermal decomposition of energetic materials above the melting point. To further enhance the catalytic activity of GO, it has been functionalized with the high nitrogen ligand triaminoguanidine (TAG). However, theoretical studies on the reactivity of functionalized GO (e.g., GO-TAG) have not been carried out. Therefore, the thermal decomposition of each TAG, GO and GO-TAG is studied by molecular dynamic simulations using a reactive force-field (ReaxFF) with experimental verification, and the results are reported herein. The results show that the GO nanolayer has a tendency to aggregate into a large carbon cluster during its degradation. The main decomposition products of TAG are NH3, N2 and H2. For GO-TAG, the main decomposition products are H2O, NH3, N2 and H2. GO has a significant acceleration effect on the decomposition process of TAG by decreasing the decomposition temperature of TAG. This phenomenon is in agreement with the experimental results. The initial decomposition of TAG is mainly caused by hydrogen transfer in the molecule. The edge carbon atoms of GO promote the decomposition of TAG molecules and reduce the decomposition activation energy of TAG by 15.4 kJ mol-1. Therefore, TAG will quickly decompose due to the catalytic effect of GO. This process produces a "new" GO that catalyzes the decomposition of components such as TAG. At the same time, many free radicals (HN2, H2N and free H) are generated during the decomposition of TAG to catalyze the decomposition of other components, which in turn, enhance the catalytic capability of GO.
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