ABSTRACT
The low activity of the Oxygen Reduction Reaction (ORR) on the electrochemical catalytic surface of the cathode is a major challenge for the efficient design of proton exchange membrane fuel cells. Alloy materials are the most promising catalysts used to boost the efficiency of the ORR. The computational design of the alloy structures by using the density functional theory and thermodynamics model is now possible. The obtained results suggest potential alloy structures for validation and fabrication. First, this chapter presents the design methodology with the focus on the enhancement of the reaction rate and the durability of the catalyst in the ORR environment. Then, the demonstration is performed for PdCo bimetallic alloy. The design methodology is general enough to apply to any catalyst and any chemical reaction such as water splitting and carbon dioxide reduction.
