DFT calculations on electro-oxidations and dissolutions of Pt and Pt-Au nanoparticles

- We examine DFT calculations on Pt and Pt-Au nanoparticles with a diameter of 2 nm.
- Thermodynamically stable oxide structures are clarified.
- Edges and corners of the Pt nanoparticle are shown to be inactive and easily dissolving sites.
- A substitutional introduction of Au atoms to Pt nano-particles is promising for suppressing Pt dissolutions without decreasing the number of active sites for ORR.