THEORY AND SIMULATION OF ADSORPTION ON A SURFACE WITH DEFECTS

The thermodynamics and kinetics of adsorption of particles on the surf ace with the presence of defects is considered. A parameter gamma is i ntroduced, equal to the ratio between the concentrations of particles adsorbed on the defects and on the surface free of the defects, respec tively. The expressions for parameter gamma are derived in both thermo dynamic and kinetic approaches. The adsorption of particles on the def ects made by removal tens of surface atoms (pits) is simulated with th e help of molecular dynamics technique. The parameter gamma is calcula ted with the help of this simulation.