Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd-O2 adclusters

Hiroshi Nakatsuji*, Hiromi Nakai, Yoshifumi Fukunishi

*この研究の対応する著者

研究成果: Article査読

38 被引用数 (Scopus)

抄録

Electrostatic term in the dipped adcluster model proposed previously is estimated by the method of image force. This is superior to the previous one which overestimates the electrostatic correction. The refined method is applied to the Pd-O2 adcluster dipped onto a free electron bath of the solid metal, the same system as reported previously. In addition to the highest spin coupling, the paired spin coupling is also applied. The former leads to a one-electron transfer and the latter a partial number (0.25) of electron transfer from a bulk metal into an adcluster. The geometry and the vibrational frequencies of the admolecule are not much affected by the electrostatic term, though the heat of adsorption is.

本文言語English
ページ(範囲)640-647
ページ数8
ジャーナルThe Journal of Chemical Physics
95
1
DOI
出版ステータスPublished - 1991 1 1
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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