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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Energy Storage

Background:

  • Safe and efficient hydrogen storage is crucial for a carbon-neutral future.
  • Clathrate hydrates offer a sustainable platform for solid-state hydrogen storage.
  • Molecular interactions governing hydrate stability are not well understood.

Purpose of the Study:

  • To investigate the molecular interactions and stability of hydrogen-isoxazole (ISXZ) hydrates.
  • To identify novel stabilizing mechanisms for gas storage in clathrate structures.

Main Methods:

  • Powder X-ray diffraction (PXRD)
  • Raman spectroscopy
  • Comparative studies of pure ISXZ and N2-ISXZ hydrates

Main Results:

  • Demonstrated the first hydrogen-isoxazole (ISXZ) hydrate.
  • Identified a C4-H···O host-guest linkage stabilizing the structure II lattice.
  • ISXZ maintains lattice stability even with vacant small cages or bulkier N2 guests.

Conclusions:

  • Isoxazole (ISXZ) acts as a prototype heteroaromatic promoter for hydrogen storage.
  • C-H···O bonding is a key motif for designing advanced gas-storage materials.
  • This work advances understanding of clathrate hydrate stability for energy applications.