Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”

Recently, A. Kovalenko et al. reported the computational study of molecular structure and energetics of CO2 + H2 reduction reaction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts in the J. Mol. Model., 26, 267 (2020). The authors claim that they developed and tested the multiscale modeling description of this process by combining the periodical boundary condition density functional theory (PBC DFT) and molecular theory of solvation. However, due to inappropriate selection of intermediate strictures, in particular, the unfavorite structure of CO* adsorbed on Cu-, Cu2O-, Fe-, and Fe3O4-nanoparticles, and some inconsistency in preparation of initial structures by DFT approach, there are serious concerns about the correctness and quality of the presented results. In addition, by this comment, I would like to help other researchers working on the development of new catalysts for electrochemical reduction of CO2 to avoid further misunderstandings following this study.