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

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)12307-12312
ページ数6
ジャーナルRSC Advances
3
30
DOI
出版ステータスPublished - 2013 8 14

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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