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.

中文翻译：

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Zn2 +和ClO4-在优异的一次炸药Zn（CHZ）3（ClO4）2中的作用

金属碳酰肼高氯酸盐（M（CHZ）₃（ClO ₄）₂，简称为MCP，M =碱土金属，Mn，Fe，Co，Ni，Cu，Zn和Cd）是一系列稳定且高能的化合物，其中ZnCP是一种环境友好的高能主炸药近十年来已被广泛应用。根据传统观点，Zn-N配位键的裂解会引发分解，而高氯酸盐只是ZnCP中的氧化剂。然而，通过使用CPMD方法，我们证明了分解不仅是由于配位键的裂解，而且还由于高氯酸盐的Cl-O键的协同均裂。我们发现了ZnCP中炸药性能与中心金属之间的关系。电子结构表明，在环境条件下，Zn ²⁺是络合物中的稳定剂。但是在分解中，锌²⁺是爆炸中的催化剂和阴离子载体。对于ZnCP，分解的初始过程是作为协同的氧气转移机制而进行的，但是它是从爆燃到爆轰过渡过程的逐步开环机制。在我们的模拟中描述了ZnCP的总爆炸路径。