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The catalytic reaction of H2O2 decomposition by activated carbon samples and by its modified forms at various pH values of solution has been studied. A comparative analysis has been carried out of the experimental data obtained with those of quantum chemical calculations of the electron characteristics of model nanoclusters and of the energy parameter of the reaction. The smallest calculated value of activation energy (1.3 kJ/mol) has been found to relate to the highest value of the reaction rate constant and to be a characteristic of nitrogen-containing carbon materials. The chemisorption energy values calculated correlate with the results of a study on the time-dependent catalytic stability of the materials. It has been found within the frameworks of the proposed computing model that the catalytic activity of carbon materials is controlled by their electron donor ??pability. [ABSTRACT FROM AUTHOR]