Study on the thermal decomposition mechanism of graphene oxide functionalized with triaminoguanidine (GO-TAG) by molecular reactive dynamics and experiments.

ABSTRACT: 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

SUBMITTER: Zhang C 

PROVIDER: S-EPMC9073275 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature