Fig. 6: DFT calculations.
From: Implanting oxophilic metal in PtRu nanowires for hydrogen oxidation catalysis
3D contour plot of electronic distributions near the Fermi level of (a) i-ZnIn-PR and (b) PR. Blue balls: Pt, orange balls: Ru, pink balls: In, purple balls: Zn. Blue and green isosurfaces represent the bonding and anti-bonding orbitals, respectively. PDOSs of (c) i-ZnIn-PR and (d) PR. The site-dependent PDOSs of (e) Pt-5d, (f) Ru-4d, (g) Zn-3d, and (h) In-5p. Sf: Surface, Mid: Middle. i The HBE, OHBE, and CO adsorption on i-ZnIn-PR and PR. j The reaction energies of HOR on i-ZnIn-PR and PR. k The reaction energies of CO oxidation on i-ZnIn-PR and PR.
