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À propos de : Theoretical Study of Catalytic CO Oxidation on (111) Metal Surfaces: Calculating RateConstants That Account for Tunnel Effect        

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  • Theoretical Study of Catalytic CO Oxidation on (111) Metal Surfaces: Calculating RateConstants That Account for Tunnel Effect
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  • An approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation ofcarbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, andnickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effectalong the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rateconstant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies ofthe activation energies are calculated. Isotope effect under substitution of C(12) by C(14) is predicted.Experimental data are interpreted using the developed approach. Relationships between the activation energiesand rate constants calculated accounting for quantum effects and the corresponding surface reaction energiesare discussed.
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