A molecular dynamics study for the dissociation phenomena of gas molecule on metal surface

Abstract

Dissociation phenomena of gas molecule on a metal surface, especially, the effect of motion of a gas molecule on dissociation probability of the molecule on a metal surface was analyzed by Molecular Dynamics (MD) method. Platinum (111) surface and hydrogen were chosen as the metal surface and the gas molecule, respectively. Embedded Atom Method (EAM) was used to express the interaction potential as the functional of the electron density. Parameters or functions of the EAM potential were determined so that the characteristics of the interaction potential obtained by the EAM method were consistent with those obtained by Density Functional Theory (DFT). Dissociation probabilities at specific sites (top, brg and fcc) were obtained by MD method against impinging energy. On the other hand, the dissociation probabilities were determined from dissociation barriers of the sites and orientations of hydrogen molecule. These results were compared with each other and the effect of motion of atoms or molecules on dissociation probability was analyzed. © 2010.