Abstract
In recent years, energetic molecular perovskites, which serve as an energetic material design platform, have shown potential for designing primary and secondary explosives. To explore their potential in gunpowder and pyrotechnics, this study constructed a new nitrate-bridged molecular perovskite, (H2dabco)[K(NO3)3] (DAN-2, H2dabco2+ = 1,4-diazabicyclo-[2.2.2.]octane-1,4-diium), based on potassium nitrate—a major component of black powder. The single-crystal structure analysis indicated that DAN-2 possesses a cubic perovskite structure in the space group Pm3¯m. Theoretical calculations revealed that DAN-2 has an energy level slightly higher than TNT and much higher than black powder. Adding DAN-2 into a typical propellant formulation can increase the impetus while significantly lowering the flame temperature. Moreover, DAN-2 has a lower sensitivity (IS = 29 J, FS > 360 N) than TNT (IS = 15 J, FS = 360 N). It is worth mentioning that DAN-2 can avoid the environmental concern of sulfide-induced acid rain since it does not bear any sulfur. Therefore, DAN-2 can be considered a new single explosive and a modern edition of black powder obtained via mixing oxidative KNO3 and a reductive organic fuel at the molecular scale. Furthermore, it displays promising potential in the field of gunpowder and pyrotechnics.
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