Molecular dynamics simulation on hydrogen storage in metallic nanoparticles

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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Hydrogen storage in a metallic nanoparticle was simulated by classical molecular dynamics. Distribution of hydrogen atoms inside nanoparticle was investigated by changing length and energy parameters of metalH bonds. Hydrogen atoms diffused into the particle and distributed homogeneously in case of weak metalH bonds. In case of strong metalH bonds, a hydrogen-rich surface layer was observed which suppresses the inward diffusion of hydrogen atoms. Structural modification of nanoparticle accompanied by grain boundary formation due to hydrogen loading was also observed. These variations in dynamical and structural features are considered to affect the hydrogen storage properties in nanoparticles.

Original languageEnglish
Pages (from-to)39-42
Number of pages4
JournalInternational Journal of Nanoscience
Issue number1-2
Publication statusPublished - 2009


  • Grain boundary
  • Hydrogen storage
  • Molecular dynamics
  • Nanoparticle
  • Surface


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