GAS Patterns On The PT Surface Studied By Kinetic Monte Carlo

The thesis contains two parts. One is the kinetic Monte Carlo simulation of water formation on the Pt(l 1 1) surface, the other is the kinetic Monte Carlo (KMC) simulation of the adsorption pattern of ethane on the Pt(l 1 1) surface.Catalysis reaction is significant for industry. Being an important step in heterogeneous catalysis reactions, the adsorption pattern of the reactant gas molecules on the surfaces attracts much attention. Offering direct perceive and description at micro-scale and bringing anticipation of property, molecular simulation become an important method to investigate the micro-pattern.Taking account of the diffusion and distribution of the adatoms, we investigated the process of water formation on the Pt(l 1 1) surface. The influence of adatom diffusion on the process was discussed. It indicated that the influence of limited diffusion is enhanced when the reaction rate...