| Summary: | Single-layer graphene decorated with monodisperse copper nanoparticles can support the size and mass-dependent catalysis of the selective electrochemical reduction of CO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> to ethylene (C<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>H<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>). In this study, various active adsorption sites of nanostructured Cu-decorated graphene have been calculated by using density functional theory to provide insight into its catalytic activity toward carbon dioxide electroreduction. Based on the results of our calculations, an enhanced adsorption of the CO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> molecule and CH<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> counterpart placed atop of Cu-decorated graphene compared to adsorption at pristine Cu metal surfaces was predicted. This approach explains experimental observations for carbon-based catalysts that were found to be promising for the two-electron reduction reaction of CO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> to CO and, further, to ethylene. Active adsorption sites that lead to a better catalytic activity of Cu-decorated graphene, with respect to general copper catalysts, were identified. The atomic configuration of the most selective CO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> toward the reduction reaction nanostructured catalyst is suggested.
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