Spin-polarized DFT calculations were performed using the Vienna ab initio simulation package (38, 39) with the revised Perdew-Burke-Ernzerhof exchange-correlation functional (40, 41). The potentials of the atoms were described by the projector-augmented wave (42). Throughout this study, we used a cutoff energy of 400 eV, and all atoms were relaxed using a conjugate gradient algorithm until the total force on each atom was less than 0.05 eV/Å. The interfacial Pt-NiO1−x structure on the stoichiometric Pt3Ni slab was modeled on the basis of the ordered fcc structure (43) because Pt3Ni alloy materials have a closed-packed fcc bulk structure. A (4 × 6) supercell [that is, two Pt3Ni bottom layers and one Pt(111) topmost layer] was used, and a NiO1−x (Ni8O4) ribbon cluster was placed on the stoichiometric Pt3Ni substrate to construct the interfacial nanostructure. The Brillouin zone was sampled using a 2 × 2 × 1 Monkhorst-Pack mesh for geometric optimization. To create the Pt(111) model, three layers of a (2 × 2) Pt(111) slab and 4 × 4 × 1 k-points were used. For both models, the bottom two layers were fixed in their bulk positions, and a vacuum space of 15 Å was used in the z direction. The climbing image nudged elastic band (CI-NEB) method (44) was used to calculate the reaction barriers for CO oxidation.

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