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.
|Number of pages||8|
|Journal||Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B|
|Publication status||Published - 2010 Apr|
- Density functional theory
- Fuel cell
- Numerical simulation
- Thermal motion