Theoretical Simulation of Hydrazine Bisborane Thermolysis by Deep Potential Molecular Dynamics

ZQ Yan and YJ Ji and C Liu and YH Guo and YY Li, CHEMISTRYSELECT, 10, e04542 (2025).

DOI: 10.1002/slct.202504542

Hydrazine bisborane (HBB) molecules has been considered a promising candidate for hydrogen storage in transportation applications; however, little is known about their thermolysis process and the underlying H-2 release mechanism. In this study, we investigate the microscopic mechanism of HBB pyrolysis and H2 formation using state-of-the-art deep potential molecular dynamics simulations (DP-MD). Our trained DP model has been validated to achieve ab initio-level accuracy in atomic energies and forces, and it quantitatively reproduces the energy barrier associated with the initial H2 release. Through analysis of temperature- ramping DP-MD trajectories, we find that the hydrogen atoms directly bonded to boron and nitrogen atoms are responsible for the formation of H-2 and NH3, respectively- a mechanism that deviates from previously proposed pathways for H-2 release. This work advances the development of a high-accuracy machine learning potential for describing the B-N-H system and provides new microscopic insights into the pyrolysis of HBB.

Return to Publications page