Theoretical study of Oxygen reduction reaction catalysts: From Pt to non-precious metal catalysts

Fuel cells are regarded as one of the most promising candidates for stationary and mobile power generation due to their high energy yield and low environmental impact of hydrogen oxidation. The oxygen reduction reaction (ORR) at cathode is a very complex process and plays a crucial role during operation of the PEM fuel cells. However, its mechanism and the nature of intermediates involved remain vague. This chapter focuses on the recent theoretical modeling studies of ORR catalysts for PEMFC. Recent theoretical investigations on oxygen reduction electrocatalysts, such as Pt-based catalysts, non-Pt metal catalysts (Pd, Ir, CuCl), and non-precious metal catalysts (transitional metal macrocyclic complexes, conductive polymer materials, and carbon-based materials), are reviewed. The oxygen reduction mechanisms catalyzed by these catalysts are discussed based on the results. © Springer-Verlag London 2013.