抄録
Dissociative adsorption phenomena of hydrogen molecule on platinum surface was simulated by the Molecular Dynamics Method. The Embedded Atom Method (EAM) was used as an interaction potential between an H_2 molecule and a Pt surface in order to reproduce the dissociation barrier which the molecule has to pass over to dissociate on the surface. The functions of the EAM were adjusted so that they can describe the orders of dissociation barriers at some dissociation sites on a Pt(111) surface calculated by the Density functional theory (DFT). Many cases of collision of an H_2 molecule with a Pt(111) surface were simulated and dissociation probability was obtained. Using the results, the dependence of dissociation probability on dissociation barrier at some dissociation sites on a Pt(111) surface was analyzed.
