LAUSR

The knowledge of the physical and chemical properties of PtCo nanoparticles as a function of the Pt/Co composition and atomic distribution is crucial for several potential applications, which includes catalysis, anticorrosion, data storage, etc. However, our current atom-level understanding is far from satisfactory, in particular due to the challenges to take into account chemical environment effects. In this work, we report a density functional theory investigation of the structural, energetic, and electronic properties of binary 55-atom PtCo particles at a saturated CO atmosphere (31 molecules), i.e., (CO)31/PtnCo55–n. For PtCo in the gas phase, which adopts an icosahedron-like (ICO-like) structure in the lowest-energy configurations for all studied compositions, we found a rough correlation between stability and the number of bonds among the Pt and Co species; i.e., the stability (excess energy) increases (decreases) by increasing the number of Pt and Co bonds and with a minimum at about n = 28–42 (Pt-...