Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH 4 B 3 H 8 ) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)

Ammonium octahydrotriborate (NH 4 B 3 H 8 ) 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‐Hδ −and N‐Hδ + . It is also noticed that the formed NH 3 and BH 3 can react to generate BN bonds; as the temperature further increases, the isomers with a skeleton of BNB are observed, and the corresponding dehydrogenation is also increased. The present work provides detailed pictures of the decomposition and dehydrogenation pathways for NH 4 B 3 H 8 .