Molecular dynamics study for dissociation phenomena of a gas molecule on a metal surface

Takashi Tokumasu, Kanako Hara, Daigo Ito

研究成果: Article査読

2 被引用数 (Scopus)

抄録

The dissociation phenomena of a gas molecule on a metal surface were analyzed by the molecular dynamics method. A platinum (111) surface and hydrogen were chosen as the metal surface and the gas molecule, respectively. The embedded atom method was used as the interaction between atoms in order to express the dependence of electron density. The parameters were determined so that the results such as the electron density, adsorption energy of an H atom on a Pt(111) surface, and the interaction between H atoms of an H2 molecule obtained by the EAM method were consistent with those obtained by the density functional theory or empirical function. Collisions between a hydrogen molecule and the platinum surface were simulated by the molecular dynamics method, and the dissociation probability was obtained. Using these results, the effect of the motion of the surface atoms or the hydrogen molecule on the dissociation probability was analyzed.

本文言語English
ページ(範囲)485-498
ページ数14
ジャーナルHeat Transfer - Asian Research
37
8
DOI
出版ステータスPublished - 2008 12 1

ASJC Scopus subject areas

  • 凝縮系物理学
  • 流体および伝熱

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