▎ 摘　　要

Cu catalysts are well-known for their good performance in CO(2)conversion. Compared to CO and CH(4)production, C(2)products have higher volumetric energy densities and are more valuable in industrial applications. In this work, we screened the catalytic ability of C(2)production on several 1D Cu atomic chain structures and find that Cu edge-decorated zigzag graphene nanoribbons (Cu-ZGNR) are capable of catalyzing CO(2)conversion to ethanol, and CH3CH2OH is the main C(2)product with a maximum free energy change of 0.60 eV. The planar tetracoordinate carbon structures in Cu-ZGNR provide unique chemical bonding features for catalytic reaction on the Cu atoms. Detailed mechanism analyses with transition states search show that CO* dimerization is favored against CHO* formation in the reaction. By adjusting the CO* coverage, the selectivity of the C(2)product can be enhanced owing to less pronounced steric effects for COCHO*, which is feasible under experimental conditions. This study expands the catalyst family for C(2)products from CO(2)based on nano carbon structures with new features.