Fig. 3: Computational investigations of CO-induced Pd clusters formation in Pd/Au. | Nature Communications

Fig. 3: Computational investigations of CO-induced Pd clusters formation in Pd/Au.

From: Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

Fig. 3

a Fractions of the different surface species (\(\overline {Y_k} \)) and CO dopant fractional coverage (ΩCO) at temperatures within the 30–70 °C range for Eads(CO) on Pd surface species that are shifted by +0.2 eV as compared to the DFT-predicted values; PCO = 0.1 bar for all calculations. b Representative MC snapshot at 70 °C that shows that the majority of Pd aggregates are Pd–Pd dimers. Pd, Au, and Pd atoms with adsorbed CO are shown in black, yellow, and green, respectively. Bridge sites between Pd atoms, Au atoms covered by CO, and empty hollow sites are shown in light green, blue, and gray, respectively. Panel (b) shows only part of the MC lattice. (c) \(\overline {Y_k} \) and ΩCO at four different temperatures for ΩCO ~0.75. The error bars in panels (a) and (c) are ±1 standard deviation.

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