The eV for all the methods except for rPW86 with a value of 0.37 eV (Figure ). This designates that the intermediates can be considered to be kinetically trapped in their most stable sites for a reasonable timescale. Next, we have considered the adsorption of ORR intermediates within the bilayer model, a representative model of which determined with the PBE method is given in Figure . It can be seen that the structural transformations within the water bilayer network are nonuniform across different functionals, as represented in Table . The replacement of one of the In order to understand the energetics of adsorption, we have calculated the adsorption free energies of ORR intermediates in both gas phases and solvent phases by following the equations;