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# Theoretical Study of Catalytic CO Oxidation on (111) Metal Surfaces: Calculating Rate Constants That Account for Tunnel Effect

journal contribution

posted on 2007-07-05, 00:00 authored by Ernst D. German, Moshe SheintuchAn approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation of
carbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, and
nickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effect
along the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rate
constant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies of
the 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 energies
and rate constants calculated accounting for quantum effects and the corresponding surface reaction energies
are discussed.