A Molecular Dynamics Study for Dissociation of H2 Molecule on Pt(111) Surface
The dissociation phenomena of H2 molecule on Pt(111) surface was simulated by Molecular Dynamics (MD) method and the effect of motion of the gas molecule or surface atoms on dissociation phenomena was analyzed in detail. The Embedded Atom Method (EAM) was used to model the interaction between an H2 molecule and Pt(111) surface. Using this potential, simulations of an H2 molecule impinging on a Pt(111) surface were performed and the characteristics of the collision were observed. Using MD data the dynamic dissociation probability were obtained and compared with the static dissociation probability to analyze the effect of atomic motion on dissociation phenomena.
T. Tokumasu, "A Molecular Dynamics Study for Dissociation of H2 Molecule on Pt(111) Surface", Advanced Materials Research, Vols. 452-453, pp. 1144-1148, 2012