Density Functional Theory Calculations on Electrocatalytic CO2 Hydrogenation to C2-Based Products over Cu(100) Nanocubes

In this study, we have considered a Cu nanocube (Cu-NC)-based catalyst exposed with (100) facets for CO2 hydrogenation reactions. All the feasible mechanistic pathways for the formation of C-1 (HCOOH, CH3OH, and CH4) and C-2 (C2H4 and C2H3OH) based products have been explored using the density functional theoretical calculations, and the most plausible pathways have been identified. The calculated results are compared with the previous reports on the periodic Cu(100) and Cu(111) surfaces and also on the surface of the Cu-85 nanocluster and Cu(111) monolayer. The in-depth mechanistic investigation shows that Cu-NC can be very selective toward the C-2-based products with a lower limiting potential (calculated) compared to the periodic surfaces. The underlying reasons for such findings have been explained and compared that with the periodic surfaces. We therefore propose that the Cu-NC-based catalysts can be more promising for C-2-based products.

Automated summary

The study explored the mechanistic pathways for Cu-NC catalyst in CO2 hydrogenation reactions, finding that Cu-NC is selective towards C-2 based products with lower limiting potential compared to periodic surfaces. The findings suggest that Cu-NC based catalysts may be more promising for C-2 based products.