Fig. 3. (a) Examples of displaced (CH3 on Au4@TaC), deformed (CH3 on Au4@NbC), and broken clusters (CO on Pt4@cWC). (b) Percentage of clusters that have been displaced, deformed or broken (top) and clusters that show negligible displacement and deformation (bottom) upon adsorption, grouped by metal (left), support (centre) and adsorbate (right). (c) Scatter plot of the fragmentation energy of the cluster against the formation energy of the adsorbate species i on the clean TMC. Each point corresponds to a specific combination between TMC (11), TM (7) and adsorbate species (11), resulting in a total of 847 (11 × 7 × 11) points. (d) Scatter plot of the adsorption energy of the cluster against the fragmentation energy of the cluster. ‘Always negligible displacement/deformation’ clusters are those in which the maximum bond contraction and elongation is lower than 10% and the maximum displacement is lower than 0.3 Å per atom after the adsorption of any of the studied adsorbates. Each point corresponds to a specific combination between TMC (11) and TM (7), resulting in a total of 77 (11 × 7) points.
