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A significant number of theoretical and experimental researches are devoted to investigation of carbon monoxide (CO) oxidation processes kinetics on a metal catalysts surface (based on platinum, palladium, ruthenium) [1]. Nevertheless, the research of these processes remains urgent both from the viewpoint of experimental investigations at nanocatalytic level and theoretical viewpoint because a consequent microscopic theory of reactive diffusion processes has not been investigated enough yet. Without understanding catalytic CO oxidation mechanisms on a microscopic scale, the development of a mathematical model of a quantitative description of catalytic CO oxidation process is impossible. The catalytic CO oxidation mechanisms (Langmuir-Hinshelwood (LH) [2], Eley-Rideal (ER) [3]) were investigated in [4]. According to the LH mechanism both reactants (CO and O2) are adsorbed on a metal catalyst surface in the beginning and then between adsorbed COad and Oad under thermodynamically advantageous conditions a fusion reaction with a quick desorption process of the resultant product (CO2) from the catalyst surface occur. The CO oxidation process through the ER mechanism occurs when oxygen atoms are adsorbed on the catalyst surface and a CO molecule is located in a subsurface gas zone. The energy barrier of the reaction according to such a mechanism is 0.72 eV and according to LH mechanism it is larger (0.8−1.05 eV). However, experimental investigations show that for CO oxidation processes on a platinum catalyst, LH mechanism is more acceptable. Although, the minimum barrier energy of a reaction for ER mechanism is less than for LH mechanism, such factors as the CO molecule structure, its orientation near a catalyst surface begin to play a determinant role. Detailed microscopic analysis of CO oxidation mechanisms on a platinum catalyst surface was conducted in [5–7] and an impurity effect on a catalytic CO oxidation was considered in [8]. ZGB model [9] and its generalization [10] a basis for theoretical investigation of catalytic CO oxidation kinetics being considered. This model assumes that a CO oxidation reaction occurs only on a catalyst surface, moreover, an adsorption of oxygen atoms occurs in consequence of a O2 molecule decomposition near the catalyst surface. The CO molecule is adsorbed by the surface and lies on it without decomposing into atoms. However, as shown in [11], near a metal catalysts surface there exists

Modeling of Pt-catalyst surface influence on characteristics of oxygen and carbon monoxide molecules