Fig. 4: Coordination and composition-based analysis. | Nature Communications

Fig. 4: Coordination and composition-based analysis.

From: Data-driven discovery of electrocatalysts for CO2 reduction using active motifs-based machine learning

Fig. 4

C1+ productivity of Cu-Al binary alloys with respect to (a) Al contents in active motifs and (b) coordination numbers (CN) at −1.4 VRHE. CN is calculated by averaging the number of the first nearest neighbors of each active site atom. The first nearest neighbors were identified using Voronoi algorithms implemented in Pymatgen60. c Productivity of Cu-Al without any applied constraints. d C1+ productivity of Cu-Al catalysts when different conditions of active motifs are applied; (i-ii) active site elements, (iii) CN and (iv) composition. Cu (turquoise dashed line) is also plotted for comparison. All productivities of pure Cu and masked Cu-Al can be found in Fig. S11.

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