Abstract
By doing first-principles based simulations, a reaction of zinc cation catalyzing the carbonyl hydrazine CN bond cleavage was verified by investigating the flash pyrolysis processes of carbohydrazide, carbohydrazide perchlorate and zinc carbohydrazide perchlorate (GTX) crystals. We propose a mechanism of nitrogen gas generation that, perchlorate anions release oxygen radicals to seize hydrogen atoms of carbohydrazide, then coordination with zinc facilitates the CN bond cleavage in carbohydrazide. The center single zinc cation of GTX decreases the barrier of CN bond cleavage. The lowest energy barrier of breaking CN bond is 127.33 kJ mol−1. The simulations reveal how the oxidizing perchlorate anion and the center metal contribute to the flash pyrolysis of GTX via the zinc cation catalyzed carbonyl hydrazine CN bond cleavage. The catalytic mechanism of transition metal in primary explosives opens new windows for designing coordination energetic compounds.
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