For O adsorption, the lower ∆𝐸 𝑂 * are presented on the former of 3d, 4d and 5d elements embedded P4C than that of the later TM for the same period, respectively, which may induce the lower ORR activities referring to Norskov's theory . In addition, the OOH group exhibits the highest adsorption free energy and the HfP4 structure has the most stability for the adsorption of OOH.