Theoretical study of transition metal-oxygen doped carbon for oxygen reduction reaction

The transition metal doped carbon materials are currently one of the most promising electrocatalysts for the oxygen reduction reaction (ORR). In this work, the ORR properties of transition metal-oxygen doped carbon (TM-O4-C, TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu) had been systematically studied by density function theory (DFT). Since the adsorption strength of OH* on TM-O4-C species was relatively strong, the effect of OH* modification was further considered. The results showed that the OH* modification can improve the ORR performance on TM-O4-C species by adjusting the d-band center of TM atoms to optimize the adsorption strength of the intermediate. Upon OH* modification, Ni-O4-OH-C species showed the most promising ORR performance with the lowest overpotential of 0.39 V. This work would shed light on the rational design of highly efficient oxygen-containing transition metal doped carbon-based materials.