Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

Energetic material-graphene oxide (EM-GO) composites exhibit excellent thermal stability and insensitivity to mechanical stimuli. The interfacial interactions play an important role in affecting the structural and electrical properties of EM-GO composites. FOX-7 crystal with a wave-shaped layer structure is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7-GO composites. Here, we conducted a systematic investigation on FOX-7-GO composites by dispersion-corrected density functional approach. Our results revealed that there exists relatively strong interaction in the FOX-7-GO interface, which stems from the synergistic effect of interfacial charge transfer and hydrogen bonds. The electronic structure analyses demonstrated that GO can hybridize with FOX-7 to reduce charge accumulation on the FOX-7 surface. These theoretical results are useful for clarifying the interfacial effects on the sensitivity of FOX-7-GO composites.