Ab initio study of hydrogen storage in hydrogen hydrate clathrates

Marcel H.F. Sluiter, Hitoshi Adachi, Rodion V. Belosludov, Vladimir R. Belosludov, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)


Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydrogen at high density at modest pressures, there is great scientific interest as this would constitute the first hydrate clathrate with multiple species per cage. The multiple cage occupancy is controversial, and reproducibility of the experiments has been questioned. Therefore, in this study we try to illucidate the stability of the hydrogen hydrate clathrate, and determine the thermodynamically most favored cage occupancy using highly accurate ab initio computer simulations.

Original languageEnglish
Pages (from-to)1452-1454
Number of pages3
JournalMaterials Transactions
Issue number5
Publication statusPublished - 2004 May


  • Ab initio
  • Clathrate
  • Computer simulation
  • Electronic structure
  • Hydrogen storage
  • Phase stability


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