Issue 33, 2023

Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane

Abstract

Hydrazine borane (N2H4BH3) has attracted considerable interest as a promising solid-state hydrogen storage material owing to its high hydrogen content and easy preparation. In this work, pressure-induced phase transitions of N2H4BH3 were investigated using a combination of vibrational spectroscopy, X-ray diffraction, and density functional theory (DFT) up to 30 GPa. Our results showed that N2H4BH3 exhibits remarkable structural stability in a very broad pressure region up to 15 GPa, and then two phase transitions were identified: the first one is from the ambient-pressure Pbcn phase to a Pbca phase near 15 GPa; the second is from the Pbca phase to a Pccn phase near 25 GPa. As revealed by DFT calculations, the unusual stability of N2H4BH3 and the late phase transformations were attributed to the pressure-mediated evolutions of dihydrogen bonding frameworks, the compressibility and the enthalpies of the high-pressure polymorphs. Our findings provide new insight into the structures and bonding properties of N2H4BH3 that are important for hydrogen storage applications.

Graphical abstract: Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane

Supplementary files

Article information

Article type
Paper
Submitted
22 Mar 2023
Accepted
14 Jul 2023
First published
14 Jul 2023

Phys. Chem. Chem. Phys., 2023,25, 21860-21867

Author version available

Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane

R. Guan, P. Wang, Y. Ji, Y. Li and Y. Song, Phys. Chem. Chem. Phys., 2023, 25, 21860 DOI: 10.1039/D3CP01301D

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