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

Takashi Tokumasu, Kanako Hara, Daigo Ito

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Dissociation phenomena of gas molecule on metal surface was analyzed by Molecular Dynamics Method. Platinum (111) surface and hydrogen were chosen to be the metal surface and the gas molecule, respectively. Embedded Atom Method 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 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 EAM method were consistent with that obtained by Density Functional Theory or empirical function. Collisions of a hydrogen molecule with a Platinum surface were simulated by Molecular Dynamics method and the dissociation probability was obtained. Using the results, effect of motion of the surface atoms or the hydrogen molecule on the dissociation probability was analyzed.

Original languageEnglish
Pages (from-to)684-691
Number of pages8
JournalNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Issue number3
Publication statusPublished - 2008 Mar


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


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