Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO₂ Conversion to One Carbon Products.

ABSTRACT: Electrochemical CO₂ reduction reactions can lead to high value-added chemical and materials production while helping decrease anthropogenic CO₂ emissions. Copper metal clusters can reduce CO₂ to more than thirty different hydrocarbons and oxygenates yet they lack the required selectivity. We present a computational characterization of the role of nano-structuring and alloying in Cu-based catalysts on the activity and selectivity of CO₂ reduction to generate the following one-carbon products: carbon monoxide (CO), formic acid (HCOOH), formaldehyde (H₂C=O), methanol (CH₃OH) and methane (CH₄). The structures and energetics were determined for the adsorption, activation, and conversion of CO₂ on monometalli

SUBMITTER: Nabi AG 

PROVIDER: S-EPMC9823659 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature