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

Guan, Rongfeng; Wang, Pan; Ji, Yujin; Li, Youyong; Song, Yang

doi:10.1039/d3cp01301d

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

Journal Article · Fri Jul 14 00:00:00 EDT 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d3cp01301d· OSTI ID:2423652

Guan, Rongfeng ^[1]; Wang, Pan ^[2]; ^[3]; ^[4]; ^[2]

The University of Western Ontario, London (Canada); Soochow University, Jiangsu (China)
The University of Western Ontario, London (Canada)
Soochow University, Jiangsu (China)
Soochow University, Jiangsu (China); The University of Western Ontario, London (Canada)

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. In conclusion, our findings provide new insight into the structures and bonding properties of N₂H₄BH₃ that are important for hydrogen storage applications.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423652

Alternate ID(s):: OSTI ID: 1993540

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 33 Vol. 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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