The lack of availability of efficient, selective and stable electrocatalysts is a major hindrance for scalable CO2 reduction processes. Herein, we report Density functional theory (DFT) study to unravel the selective active sites of Cu/In system with respect to pure Cu in order to form CO from CO2 electroreduction. CO2 reduction on pure Cu conclude to the production of H2 and CO with H2 is major product. However, in presence of In, the CO2 reduction on Cu/In alloy favors the production of CO with only traces of H2 (Figure 1). Our calculations indicates that the site occupation of the inert In occurs more on the specific sites of Cu. In addition, while In atoms do not preferentially adsorb H or CO, Cu atoms, which neighbor the In atoms, alters the preference of their adsorption (Figure 2). This preference for site occupation and altered adsorption may account for the improved selectivity over that observed for Cu metal. This study demonstrates an example of bimetallic surfaces that drastically alter the electrocatalytic performance.

Highly selective Cu-In catalyst for electrochemical reduction of CO2 to CO

251st National Meeting (2016)

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