Density Functional Theory Study of Oxygen Reduction Reaction on Carbon Supported Non-precious Transition Metal-Nitrogen (TM-N/C) Electrocatalysts

摘要

Fuel cells have attracted enormous attention as a viable clean and sustainable power generation technology alternative to widely employed fossil fuel-based technologies. Hydrogen oxidation reaction at the anode of a hydrogen fuel cell is facile. In contrast, oxygen reduction reaction (ORR) at the cathode is sluggish due to a strong O-O bond in O2 molecule and requires an efficient catalyst for its effective reduction to H2O. Currently, platinum group metals (PGMs) are the best ORR electrocatalysts. The price of rare and expensive Pt-based electrocatalysts contributes significantly towards the total cost of a fuel cell and hinders its mass application. Thus, it is desirable to explore abundant and cost-effective yet efficient non-PGM based ORR electrocatalysts as alternatives to the PGM electrocatalysts.