Thermal Stability and Detonation Properties of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate, an Environmentally Friendly Energetic Three-Dimensional Metal–Organic Framework

Authors:
Publisher website
Google Scholar
Abstract
Environmentally acceptable alternatives to toxic lead-based primary explosives become increasingly demanding for energetic materials (EMs) because of environmental concerns. Recent experiments suggested that energetic three-dimensional (3D) metal–organic frameworks (MOFs) are promising candidates for the next generation of environmental friendly primary explosives. A new energetic 3D MOF, denoted as potassium 4,4’-bis(dinitromethyl)-3,3’-azofurazanate, was synthesized and suggested as an excellent candidate for green primary explosives. To achieve an atomistic-level understanding of thermal stability and detonation properties of this material, we carried out the quantum mechanics (QM) simulations to examine its initial decomposition mechanism and Chapman–Jouguet (CJ) state for sustainable detonation. We find that the initial decomposition reaction of potassium 4,4’-bis(dinitromethyl)-3,3’-azofurazanate is breaking the C2N2O five-member ring in which K+ ion plays a significant role in stabilizing the molecule structure, leading to an excellent thermal stability. Furthermore, this MOF system has a higher detonation velocity than that of lead azide, a comparable detonation pressure and temperature, and no toxic gases produced at detonation. The combination of these detonation properties makes it a promising candidate for green EMs. Our results suggest that synthesizing 3D MOF is an effective approach to develop environmentally acceptable alternatives to toxic EMs with enhanced thermal stability.
Funding Information
  • American Chemical Society Petroleum Research Fund (PRF# 58754-DNI6)

This publication has 39 references indexed in Scilit: