First-Principles investigation on the behavior of Pt single and triple atoms supported on monolayer CuO (1 1 0) in CO oxidation

Abstract CuO layers coated with single noble metal atoms has been used in CO oxidation, but understanding of its mechanism is still ambiguous. A series of first-principles calculations were performed in this study to investigate the properties of a single Pt atom and triple Pt (Pt3) atoms supported on a CuO(1 1 0) layer on a Cu(1 1 0) substrate and their role in CO oxidation reactions. Calculations on the adsorption energies of O2 and CO2 as well as the subsequent energy evolution revealed that the Pt3 atoms were more active than the single Pt atom in CO oxidation. The catlyts surface with Pt3 atoms was reconstructed by CO oxidation, while no reconstruction phenomenon was found on the surface with the single Pt atom. Further, tensile properties along the [1 1 0] and [0 0 1] directions elucidated that the weak bonding between the Pt3 atoms and the substrate could result in the surface reconstruction.