Thermal Stability and Combustion Properties of Potassium 4,4’-Bis(dinitromethyl)-3,3’-Azofurazanate, an Environmental Friendly Energetic Three-Dimensional Metal-Organic Framework

The increasing concerns in aerospace industry demand new energetic materials (EMs) must be environmentally acceptable to replace current widely used toxic lead-based materials. Three-dimensional (3D) metal–organic frameworks (MOFs) provide endless probabilities to produce promising candidates for the next generation of environmental friendly compounds with desired properties and functions. Recently, potassium 4,4’-bis(dinitromethyl)-3,3’-azofurazanate, a new energetic 3D MOF, was synthesized and believed as an excellent candidate. To uncover its thermal stability and combustion properties from atomistic perspective, we carried out the quantum mechanics (QM) simulations to examine its initial decomposition mechanism and Chapman–Jouguet (CJ) state. We find that the initial decomposition reaction is the C₂N₂O five-member ring breaking and K⁺ ion plays a significant role in stabilizing the framework structure, leading to an excellent thermal stability. Also, this MOF system has a higher detonation velocity, comparable detonation pressure and temperature than that of lead azide but without toxic gases during detonation, making it a promising candidate for green EMs. Our results suggest that synthesizing 3D MOF is an effective approach to develop environmentally acceptable alternatives with enhanced thermal stability.