First-principles study of electronic structure and magnetism in CoPt for catalysis

The intermetallic compounds MPt (M = Co or Fe) have been of particular interest due to their potential applications as efficient catalysts for proton exchange membrane fuel cells. Interestingly, the presence of local magnetic moments appears to enhance catalytic activity. However, the underlying mechanism for this effect remains elusive. In this talk, we will focus on investigating the interaction between O₂ and CoPt, due to magneto-crystalline anisotropy and robust catalytic performance in the latter. In particular, by performing first-principles electronic structure calculations, we will examine the change in O₂ molecular binding energy and Co magnetic moment response for various crystal surface orientations. Additionally, the dependence on surface adsorption site and molecule orientation relative to the magnetic polarization will also be discussed to provide insight into the underlying mechanism of magnetic enhanced catalysis. This study will provide deeper understanding of chemical reaction pathways and magneto-regulation activities in CoPt.