Fig. 2: Breaking linear adsorption-energy scaling relations enabled by machine-learned physical insights.

a Bayesian models of chemisorption (Bayeschem) for *NO₃ and *N on (100)- and (111)-terminated metal surfaces. b Projected density of states onto adsorbate frontier orbitals from DFT calculations (solid) and Bayeschem (dashed) model prediction, taking Cu(100) as an example. Localized wannier functions projected onto the frontier orbitals of gas-phase NO₃ and N radicals are shown. c, d Bayeschem-predicted adsorption energies of *NO₃ and *N on Cu(100) and Cu(111) by perturbing the electronic structure of adsorption sites. e Schematic illustration of the Pauli repulsion for breaking energy-scaling relations between *NO₃ and *N adsorption energies on (100)-oriented surfaces of B2 intermetallics due to phase-induced reduction of layer separations. f DFT-calculated adsorption energies of *NO₃ and *N on (100)-terminated B2 intermetallics from the Materials Project and randomly sampled (100)-terminated fcc intermetallics. g DFT-calculated adsorption energies of *NO₃ and *N on (100)-terminated B2 intermetallics close to the activity volcano top. Cu(100) and a few interesting systems (the first element denotes the surface metal) are highlighted.