Effect of a nickel dimer on the dissociation dynamics of a hydrogen molecule

Ryoji Sahara, Hiroshi Mizuseki, Marcel H.F. Sluiter, Kaoru Ohno, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


By applying an Ehrenfest dynamics simulation on the basis of time-dependent density functional theory, we show that a hydrogen molecule can be dissociated near a nickel dimer when a single electron is excited from the HOMO level to the non-bonding LUMO level. The required excitation energy (i.e. the HOMO-LUMO gap energy) reduces to just 0.10 eV during the vibration of H2 on the Ni2 cluster. The calculated system shows a possible dissociation pathway of a hydrogen molecule on a nickel dimer that is the smallest system to mimic the initial stage of the spill-over process of hydrogen.

Original languageEnglish
Pages (from-to)12307-12312
Number of pages6
JournalRSC Advances
Issue number30
Publication statusPublished - 2013 Aug 14

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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