Research / 2020 / Article / Fig 1

Research Article

Oxygen Reduction Reaction Catalyzed by Carbon-Supported Platinum Few-Atom Clusters: Significant Enhancement by Doping of Atomic Cobalt

Figure 1

Results of DFT calculations of Pt and Pt-Co clusters of different sizes embedded in a nitrogen-doped carbon matrix. The potential is set to +0.90 V vs. RHE. (a) Gibbs free energy of the rate determine step () versus platinum clusters of different sizes (). (b) Gibbs free energy of the first-electron reduction () versus platinum clusters of different sizes (). The dark blue regions in (a) and (b) indicate the range of optimal energy for ORR. (c) Correlation between adsorption free energy of and intermediates on Pt sites on carbon (black squares), Pt-Co sites in carbon (red squares), and Pt slabs (blue line). (d–g) Wave function module square of selected configurations of Pt and Pt-Co in carbon near the Fermi level with an isosurface value of 0.001 e/au3. (h–k) The corresponding density of states (DOS) of configurations (d–g). The Pt, Co, N, and C atoms are denoted by red, green, grey, and brown balls, respectively.