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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”

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Abstract

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.

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OpenMX output files available upon request.

Code availability

OpenMX 3.9, BIOVIA Discovery Studio 2020.

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Funding

National Research Council Canada, Clean Energy Program.

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Authors and Affiliations

  1. Nanotechnology Research Centre, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada

    Sergey Gusarov

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  1. Sergey Gusarov
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Sergey Gusarov: analysis, calculations, writing manuscript.

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Correspondence to Sergey Gusarov.

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Gusarov, S. 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”. J Mol Model 27, 344 (2021). https://doi.org/10.1007/s00894-021-04974-z

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