The effects of Zn²⁺ and ClO₄ ⁻ in the excellent primary explosive Zn(CHZ)₃(ClO₄)₂

Metal carbohydrazide perchlorates (M(CHZ)₃(ClO₄)₂, simplified as MCP, M = alkali earth metals, Mn, Fe, Co, Ni, Cu, Zn, and Cd) are a series of stable and high-energetic compounds, in which ZnCP as an environment-friendly and high energetic primary explosive has been applied broadly in recent 10 years. Based on the traditional viewpoints, the cleavage of Zn-N coordinative bond initializes the decomposition, where the perchlorate is only an oxidizing agent in ZnCP. However, by applying CPMD method, we prove the decomposition is not only from the cleavage of coordinative bond, but also with the synergetic homolysis of the Cl-O bond of perchlorate. We find the relationship between the explosive performance and the centre metal in ZnCP. The electronic structure suggests Zn²⁺ is a stabilizer in the complex under the ambient condition. But in the decomposition, Zn²⁺ is a catalyst and an anion-carrier in the explosion. For ZnCP, the initial process of the decomposition proceeds as the synergetic oxygen transferring mechanism, but it is a stepwise ring-opening mechanism in the deflagration to detonation transition process. The total explosion pathways of ZnCP are descripted in our simulation.