Hydrogen, Oxygen Atoms And Molecules On The Metal Surface Adsorption And Dissociation Theory Research

The interaction between atoms, molecules and metallic surfaces is an important research topic in the field of heterogeneous catalysis, gas erosion and crystal growth. Especially, The dynamics of the gas-surface interaction has been paid more attention to by physical scientists and chemists during the past decades with the rapid development of the chemical industry. Some representative atoms and molecules are selected to study the kinetic behavior of adsorption and diffusion on the flat and defective surfaces by employing five-parameter Morse potential and improved extended LEPS potential in this dissertation. The main contents of this work are as follows: Chapter 1: the significance, status in quo and methods of the investigation in gas-solid surfaces interaction are expatiated. On the other hand the theory methods and cluster modes used in this work are introduced in detail. Chapter 2: we study the adsorption and diffusion of O atom on Mo and W surfaces that belong to BCC lattice by using 5-parameter Morse potential (5-MP) method. Chapter 3: we make a further study for H-Pd (311) system by 5-MP again and investigate the characteristic of adsorption and dissociation for oxygen molecules on Cu surfaces by extended LEPS method. The main production of this paper: 1. The adsorption and diffusion of O on Mo low index surface and Mo (211) high index surface were investigated with 5-MP in detail. On Mo (110) surface, the adsorption sites of O atoms were always the focus among the experimental methods. Our calculated results showed that O atom located in quasi-3-fold site (H3) at low coverage. We also excluded the possibility of O adsorption on long bridge site (LB). Mo (211) is an open surface with ridge-and-trough structure. The step of this surface is much shorter than other step surfaces. Our calculated results showed that there were two stable adsorption sites (H3 and LB), but we speculated O atom tended to occupy quasi-3-fold site in the actual adsorption process because of the...