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

Rongfeng Guan1,2, Pan Wang1, Yujin Ji2

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Hydrazine borane (N2H4BH3) remains structurally stable up to 15 GPa. Two phase transitions occur above 15 GPa, driven by pressure-induced changes in dihydrogen bonding, crucial for hydrogen storage applications.

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Area of Science:

  • Materials Science
  • Solid-state Chemistry
  • High-pressure Physics

Background:

  • Hydrazine borane (N2H4BH3) is a promising solid-state hydrogen storage material due to its high hydrogen content and simple synthesis.
  • Understanding its behavior under pressure is critical for optimizing hydrogen storage applications.

Purpose of the Study:

  • To investigate the pressure-induced phase transitions of hydrazine borane (N2H4BH3) up to 30 GPa.
  • To elucidate the structural stability and bonding properties of N2H4BH3 under high pressure.

Main Methods:

  • Vibrational spectroscopy
  • X-ray diffraction
  • Density functional theory (DFT) calculations

Main Results:

  • Hydrazine borane (N2H4BH3) shows significant structural stability up to 15 GPa.
  • Two phase transitions were observed: from Pbcn to Pbca near 15 GPa, and from Pbca to Pccn near 25 GPa.
  • DFT calculations revealed that dihydrogen bonding evolution, compressibility, and enthalpy changes drive these phase transitions.

Conclusions:

  • The study provides critical insights into the high-pressure behavior of hydrazine borane (N2H4BH3).
  • The identified phase transitions and their underlying mechanisms are important for the development of N2H4BH3 as a hydrogen storage material.