Fig. 5
Prediction of adsorption energies on metal alloys through PCR. a PCR-L1O estimates of formation energies plotted against experimental data of Supplementary Table 4 (orange circles)53. Open circles stand for the predicted values when coverage effects are not considered. DFT data from ref. 52 are provided as benchmark for PBE and BEEF-vdW density functionals, in dark and light gray, respectively. b Single-atom (SAA), c sub-surface (NSA-SS), and d overlayer (NSA-OL) alloys. Taking the DFT thermochemistry of 71 adsorbates on 12 pure metals and 3 predictors for each alloy (*O, *OH, and *CCHOH), the adsorption energies for the remaining 68 adsorbates was predicted. Then, 1% of these species were randomly selected as validation set, calculated by DFT, and benchmarked on b–d
