Ammonium octahydrotriborate (NH₄B₃H₈) is a potential candidate for hydrogen storage, due to its chemical stability and high hydrogen content. To systematically investigate its initial decomposition and dehydrogenation pathways, molecular dynamics simulations with a reactive force field are conducted. Both temperature ramping and the canonical ensemble simulations are carried out. A compositional analysis for the simulated systems is also applied to monitor the possible intermediate products during its decomposition and dehydrogenation processes. At around 1000 K, the molecular hydrogen is released via inter‐molecular interaction between B‐H ${}^{\delta -}$ and N‐H ${}^{\delta +}$. It is also noticed that the formed NH₃ and BH₃ can react to generate BN bonds; as the temperature further increases, the isomers with a skeleton of BNB are observed, and the corresponding dehydrogenation is also increased. The present work provides detailed pictures of the decomposition and dehydrogenation pathways for NH₄B₃H₈.

中文翻译：

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通过具有反应力场（ReaxFF）的分子动力学模拟了解八氢三硼酸铵（NH4B3H8）的脱氢途径

八氢_三硼酸铵（NH ₄ B ₃ H ₈）由于其化学稳定性和高氢含量，是潜在的储氢候选物。为了系统地研究其初始分解和脱氢途径，进行了具有反作用力场的分子动力学模拟。进行温度上升和规范的集成仿真。模拟系统的成分分析还用于监控其分解和脱氢过程中可能的中间产物。在大约1000 K时，氢原子通过B–H之间的分子间相互作用释放${}^{\delta -}$ 和N‐H ${}^{\delta +}$。还注意到形成的NH ₃和BH ₃可以反应生成B BN键；随着温度进一步升高，以B的骨架异构体 Ñ  B被观察到，并且相应的脱氢也增加。本工作提供了NH ₄ B ₃ H ₈分解和脱氢途径的详细图片。