The active centers
of carbon nonplatinum catalysts doped with cobalt,
iron, nickel, and copper have been simulated by quantum-chemical density
functional theory methods. The thermodynamics of the electrochemical
oxygen reduction reaction (ORR) on model catalysts has been determined.
It was found that among the studied catalysts, graphene doped with
cobalt and iron showed the best properties. A two-state reactivity
effect has been found on a cobalt-containing catalyst, and a more
detailed reaction mechanism has been proposed, including the stages
of charging by an extra electron and association with water. The proposed
mechanism explains several effects that have arisen during the modeling
in relation to the classical mechanism.
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