The conceptual ideas about the positive effects of N- and O-heteroatoms on the reactivity of carbons in gasification processes, their catalytic activity in electron transfer reactions, as well as the performance of the electrode double-layer supercapacitors due to their electron-donating influence on the π-conjugated system of graphene layers have been developed. This influence decreases both work function and band gap of carbons, and also significantly affects their electron-donating properties. As a result of our investigations based on quantum chemical calculations of model graphene clusters with N- and O-heteroatoms in different positions, prognostic data have been obtained. These data have been confirmed by our experimental results of catalytic activity of corresponding carbons in H2O2 decomposition reaction, their reactivity in gasification processes, and also their performance as electrodes in supercapacitors.
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