Unraveling the mechanical behaviour of hydrazine borane (NH 2 -NH 2 -BH 3 )

• Published in: Physical chemistry chemical physics : PCCP 2018, Vol.20 (4), p.2845-2850
• Main Authors: Yot, Pascal G, Yadav, Vibhav, Ould Amara, Salem, Itiè, Jean-Paul, Demirci, Umit B, Maurin, Guillaume
• Format: Article
• Language: English
• Subjects: Bulk modulus; Compressibility; Condensed Matter; Crystal structure; Density functional theory; Hydrazine borane; Hydrogen storage; Low molecular weights; Materials Science; Mechanical properties; Physics; X-rays
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c7cp08291f

Crystalline B-N-H compounds of low molecular weight have been intensively investigated over the past two decades owing to their promises for chemical hydrogen storage. Hydrazine borane NH -NH -BH is one of the most recent examples of this family of materials. In the present work, we explored its structural behaviour under mechanical stimulus by synchrotron high pressure X-ray diffraction. It has been evidenced that hydrazine borane shows a gradual pressure-induced decrease of its unit cell dimension and the process is reversible when the applied pressure is released. The compressibility of this material was established to be relatively low (high bulk modulus) and highly anisotropic. As revealed by molecular simulations based on Density Functional Theory calculations, the mechanical behaviour of NH -NH -BH was correlated to the pressure-induced changes of its crystal structure in terms of intra- and intermolecular bond lengths and angles parameters.