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Hydrogen storage and the 18-electron rule.

Boggavarapu Kiran1, Anil K Kandalam, Puru Jena

  • 1Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA.

The Journal of Chemical Physics
|June 21, 2006
PubMed
Summary

New organometallic systems using the 18-electron rule can store hydrogen efficiently. Titanium-containing molecules achieve high gravimetric density, meeting energy targets for hydrogen storage.

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Area of Science:

  • Organometallic Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Developing efficient hydrogen storage materials is crucial for clean energy technologies.
  • Current methods face challenges with gravimetric density and hydrogen binding energy.

Purpose of the Study:

  • To explore the application of the 18-electron rule in designing novel organometallic hydrogen storage systems.
  • To investigate titanium-containing organic molecules for high-capacity hydrogen storage.

Main Methods:

  • Computational modeling using molecular orbital theory.
  • Analysis of charge transfer mechanisms and binding energies.
  • Evaluation of gravimetric hydrogen density.

Main Results:

  • Titanium-containing organic molecules (e.g., C(4)H(4), C(5)H(5), C(8)H(8)) can store up to 9 wt% hydrogen.
  • Hydrogen is stored molecularly with an optimal binding energy of ~0.55 eV/H(2) molecule, facilitating fast kinetics.
  • Charge transfer to Ti's d(xy) and d(x(2)-y(2)) orbitals is key to H(2) binding.

Conclusions:

  • The 18-electron rule is a viable strategy for designing effective organometallic hydrogen storage materials.
  • Early transition metals are promising for achieving optimal hydrogen adsorption and desorption.
  • These findings offer a pathway towards meeting Department of Energy hydrogen storage targets.

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