Fig. 1 | Nature Communications

Fig. 1

From: Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Fig. 1

Schematic diagram. The computational model is constructed by adding a single layer of Cu with a coverage of 1/2 ML (monolayer) on top of the three-layer Ag or Au substrate. The surface CO adsorption is under −1.0 VSHE. The substrate orientation is chosen to be (111) because it is the most stable and abundant surface facet for bulk Ag or Au materials. A clean surface, CO2(g), H2O(l) and H2(g) are used as references to construct the free energy surfaces. a Top view of the unit cell used for computational investigations (blue: top layer Ag or Au atoms; light blue: bottom layer Ag or Au atoms; orange: Cu atoms). The site numbers show the position and chemical environment of the binding sites. b Energy diagram for CO adsorption on the Ag-Cu surface (blue line) and Au-Cu surface (orange line). Data of sites nonadjacent to the surface Cu are shown in hollow bullets

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