THEORY AND SIMULATION OF ADSORPTION ON A SURFACE WITH DEFECTS*)


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Abstract

The thermodynamics and kinetics of adsorption of particles on the surface with the presence of defects is considered. A parameter γ is introduced, equal to the ratio between the concentrations of particles adsorbed on the defects and on the surface free of the defects, respectively. The expressions for parameter γ are derived in both thermodynamic and kinetic approaches. The adsorption of particles on the defects made by removal tens of surface atoms (pits) is simulated with the help of molecular dynamics technique. The parameter γ is calculated with the help of this simulation.

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