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”

Par Conseil national de recherches du Canada

Autre titre	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”
Téléchargement	Voir la version de l’auteur : 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” (PDF, 617 Kio)
DOI	Trouver le DOI : https://doi.org/10.1007/s00894-021-04974-z
Auteur	Rechercher : Gusarov, Sergey¹Identifiant ORCID : https://orcid.org/0000-0003-2033-705X
Affiliation	Conseil national de recherches Canada. Nanotechnologie
Format	Texte, Revue
Sujet	DFT; RISM; reduction reaction
Résumé	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.
Date de publication	2021-11-06
Maison d’édition	Springer
Dans	Journal of Molecular Modeling 27, nº 12, 344 (6 novembre 2021) : 1–4.
Publication connexe	Kovalenko, Andriy, et Vladimir Neburchilov. « Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts ». Journal of Molecular Modeling 26, nᵒ 10 (12 septembre 2020). https://doi.org/10.1007/s00894-020-04529-8. Kovalenko, Andriy, et Vladimir Neburchilov. « Response to 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” ». Journal of Molecular Modeling 28, nᵒ 2 (12 janvier 2022). https://doi.org/10.1007/s00894-021-05021-7.
Langue	anglais
Publications évaluées par des pairs	Oui
Numéro du CNRC	NRC-NANO-195
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	315f16cd-23ec-4ebf-b0ed-ff5166259151
Enregistrement créé	2022-01-04
Enregistrement modifié	2022-03-02

Date de modification :: 2026-02-19