Effect of motion 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. In the 1st report, an Embedded Atom Method was improved to reproduce characteristics of each site of Pt(111) surface. The results show that these values obtained by DFT calculation can be reproduced by the improved EAM potential and the validity of the potential was verified. In this 2nd report, a dissociation probability at each site was obtained by MD method against impinging energy. On the other hand, the same dissociation probability was also obtained by the dissociation barrier at each site and orientation of a hydrogen molecule. These results are compared with each other and the effect of motion of atoms or molecules on dissociation probability was analysed. Consequently, the dynamic effects on dissociation probability are remarkable at top site while they are not at brg or fcc site.
|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 Feb|
- Density functional theory
- Fuel cell
- Numerical simulation
- Thermal motion