Electroreduction Reaction Mechanism of Carbon Dioxide to C Products via Cu/Au Bimetallic Catalysis: A Theoretical Prediction.

Understanding the bimetallic interfacial effects on the catalytic CO reduction reaction (CORR) is an important and challenging issue. Herein, the geometric structure, electronic structure, and electrocatalytic property of Cu(submonolayer)/Au bimetallic interfaces are investigated by using density functional theory calculation. The results predict that the expansion of the Cu lattice can significantly modulate the CORR performance, the Cu(submonolayer)/Au interface has good surface activity promoting the reduction of CO to C compounds, and the final products of CORR on Cu/Au(111) and Cu/Au(100) surfaces are ethanol and a mixture of ethanol and ethylene, respectively. Furthermore, with regard to surface coverage and adsorption energy being two essential parameters for CORR, we demonstrate that the reaction of *CO and *CHO is the key process for obtaining the C products on the Cu/Au interface. This study offers a useful strategy for improving the surface activity and selectivity for CORR.