Obtaining C2 products in the CO2ER by suppressing C1 products generation and hydrogen production is worthy but also a challenging task. Several important factors like active sites, nature of the active plane, surrounding atoms, compositions, electronic parameters, phase, key intermediates, and host layers affect the procurement of C2 products on the (111) plane of the Cu nanoparticle (NP). An in-depth analysis of how the stress-induced two phases of Cu NP-based FCC-FCT alloys, with Ag and Zn as the alloy elements, can selectively promote ethanol formation as the C2 product on the preferred (111) plane is thoroughly studied in this work. AIMD analysis suggests that NPs are stable, and the stability improves with the addition of host layers. Finally, we have discovered an electronic descriptor, the charge disparity index, to explain the fundamental criteria for ethanol formation and also to predict the outcome. This descriptor can also predict the reason behind the suppression of any competing and parallel pathways like C1 product or hydrogen formation in CO2ER. Moreover, the role of five different host layers is also investigated to detect whether the 2SO2-Gr host can uplift the ethanol formation as the final product on the suitable catalysts. This breakthrough idea of a combined study of DFT and descriptors can successfully deliver the distinct perspective of fundamental criteria to convert CO2 into the desired C2 product.
Iqbal et al. (Thu,) studied this question.