Face-centered tetragonal (FCT) Fe and Co alloys of Pt as catalysts for the oxygen reduction reaction (ORR): A DFT study

Proton exchange membrane fuel cells (PEMFCs) are promising candidates for alternate energy conversion devices owing to their various advantages including high efficiency, reliability, and environmental friendliness. The performance of PEMFCs is fundamentally limited by the sluggish kinetics of the oxygen reduction reaction (ORR) at the cathode. Various studies have addressed myriads of Pt-based alloys as potential catalysts for ORR. However, most of these studies only focus on the cubic-structured Pt-based alloys which require further improvements especially in terms of stability and required loading. In this work, we perform first-principle density functional theory calculations to explore Fe and Co alloys of Pt in a different face centered tetragonal (L10) geometry as potential catalysts for ORR. The work focuses on understanding the reaction mechanism of ORR by both dissociative and associative mechanisms on L10–FePt/Pt(111) and L10–CoPt/Pt(111) surfaces. The binding pattern of each reaction intermedia...