Fig. 2: Catalyst configurations analyzed with ACE-CGN.
From: Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis
a Structural motifs considered in the catalyst models: (i) alloying (Pt3Sn(111)), (ii) diversity of binding sites on Pt(100) and (iii) Pt(221) (terrace in gray, step in blue) surfaces, and (iv) directionally dependent intermolecular interactions between adsorbates, such as OH*. Green arrows show the direction of H-bonding for each hydroxyl group. b The total number of unique surface configurations, as a function of adsorbate coverage, for Pt3Sn(111) and Pt(221). All configurations are generated using the SurfGraph algorithm. Source data are provided as a Source Data file.
