The oxygen reduction reaction on M-MO x (M=Fe/Co) carbon-based catalyst through DFT calculations

Abstract

Designing rational, efficient, and durable electrocatalysts with high performance for oxygen reduction reaction (ORR) is critical for proton exchange membrane fuel cells (PEMFCs). In this work, the ORR on M-MOx (M = Fe/Co) carbon-based catalysts was simulated by density functional theory (DFT) calculations. The results suggested that it has the maximum adsorption energy (Co/Co3O4/GC(-1.543eV)) and the minimum desorption energy (Co/Co3O4/GC(-11.383eV)) for ORR when doping with the same element at the top of the target atom. Moreover, it was found that the impurity energy level appeared near the Fermi energy level, which indicated that doping with transition metal can improve the catalyst’s conductivity and enhance its electron transfer rate. The interaction between transition metals and these oxidized composite catalysts was also compared and analyzed by the density of states, and partial density of states, which provided a theoretical basis for the doping modifications of transition metal oxides as electrode materials.