Effect of motion of atoms or molecules on dissociation probability of a hydrogen molecule on a platinum surface (1st report, improvement of EAM potential and its verification)

Takashi Tokumasu, Daigo Ito

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Effect of motions of atoms or molecules on dissociation probability was analyzed by Molecular Dynamics (MD) method. Platinum (111) surface and hydrogen were chosen to be the metal surface and the gas molecule, respectively. Embedded Atom Method (EAM) was used as the interaction between the surface and the atoms in order to express the dependence of electron density. The parameters were determined so that the results obtained by EAM method were consistent with that obtained by Density Functional Theory (DFT). In this 1st report, the EAM potential was improved to express the characteristics of each site, that is, electron density or dissociation barrier. These characteristics obtained by DFT calculation were reproduced by the EAM potential and it was verified that the dissociation phenomena of a hydrogen molecule on a Pt(111) surface can be simulated accurately by this potential.

Original languageEnglish
Pages (from-to)667-674
Number of pages8
JournalNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Volume76
Issue number764
DOIs
Publication statusPublished - 2010 Apr

Keywords

  • Catalyzer
  • Density functional theory
  • Dissociation
  • Fuel cell
  • Numerical simulation
  • Thermal motion

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanical Engineering

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