Parameter physics on hydrogen storage by classical molecular dynamics method

Hiroshi Ogawa, Akinori Tezuka, Hao Wang, Tamio Ikeshoji, Masahiko Katagiri

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Hydrogen storage in a model b.c.c. metallic nanopartide was simulated by molecular dynamics method by changing length and energy parameters of metal-H bonds. A global image of hydrogen storage from the gas phase into the metallic nanoparticle was successfully reproduced by a single simulation. In case of weak metal-H bonds, hydrogen atoms rapidly diffuse into the particle and distribute homogeneously. The amount of absorbed hydrogen is maximized at optimized bond length, and decreases for both longer and shorter bonds. In case of strong metal-H bonds, hydrogen atoms localize in a shell-like layer near the particle surface and their inward diffusive motions are suppressed. Such a trapping phenomenon of hydrogen atoms near the surface is caused by low hydrogen diffusivity and lattice deformation due to the hydrogen absorption.

Original languageEnglish
Pages (from-to)1983-1986
Number of pages4
JournalMaterials Transactions
Issue number9
Publication statusPublished - 2008 Sept


  • Diffusion
  • Hydrogen storage
  • Interatomic potential
  • Molecular dynamics
  • Nanoparticle
  • Surface


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