Pseudo-copper Ni-Zn alloy catalysts for carbon dioxide reduction to C2 products

Electrocatalytic CO2 reduction reaction (CO2RR) to obtain C2 products has drawn widespread attentions. Copper-based materials are the most reported catalysts for CO2 reduction to C2 products. Design of high-efficiency pseudo-copper catalysts according to the key characteristics of copper (Cu) is an important strategy to understand the reaction mechanism of C2 products. In this work, density function theory (DFT) calculations are used to predict nickel-zinc (NiZn) alloy catalysts with the criteria similar structure and intermediate adsorption property to Cu catalyst. The calculated tops of 3d states of NiZn3(001) catalysts are the same as Cu(100), which is the key parameter affecting the adsorption of intermediate products. As a result, NiZn3(001) exhibits similar adsorption properties with Cu(100) on the crucial intermediates *CO2, *CO and *H. Moreover, we further studied CO formation, CO hydrogenation and C-C coupling process on Ni-Zn alloys. The free energy profile of C2 products formation shows that the energy barrier of C2 products formation on NiZn3(001) is even lower than Cu(100). These results indicate that NiZn3 alloy as pseudo-copper catalyst can exhibit a higher catalytic activity and selectivity of C2 products during CO2RR. This work proposes a feasible pseudo-copper catalyst and provides guidance to design high-efficiency catalysts for CO2RR to C2 or multi-carbon products.