Density functional study of catalytic oxygen reduction reaction (ORR) on cathode electrode for fuel cell system

Density functional studies have performed for the platinum cluster model of cathode catalysts that are used in polymer electrolyte membrane fuel cell (PEMFC). A generalized gradient approximation treatment of total energies denoted that the activation barrier for oxygen dissociation after the proton-transfer step, as intermediate species formation, would have similar magnitude that determined by the temperature dependent oxygen reduction Tafel plot measurements.