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

Takashi Tokumasu, Kanako Hara, Daigo Ito

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)485-498
Number of pages14
JournalHeat Transfer - Asian Research
Volume37
Issue number8
DOIs
Publication statusPublished - 2008 Dec 1

Keywords

  • Dissociation probability
  • Molecular dynamics
  • Thermal motion

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Fluid Flow and Transfer Processes

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