Fig. 3: DFT calculations of the ORR selectivity on different Pt-X-C moieties.
From: Manipulating the oxygen reduction reaction pathway on Pt-coordinated motifs
a Examined configurations for Pt single atom coordinated in two-dimensional carbon matrix with different metalloid doping, *OOH adsorption is preferable on central Pt sites over neighboring S/N/C atoms. b Illustration of oxygenated intermediates adsorption taking Pt-S4 as an example, and relevant free energy diagrams for 2e– (red) or 4e– (black) ORR pathway on c Pt-S4, d Pt-N4 and e Pt-C4 motif. Insert numbers represent the kinetic barriers for *OOH to H2O2 or *O, as computed by the Climbing Image Nudged Elastic Band (CI-NEB) approach.
