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”

Par Conseil national de recherches du Canada

Téléchargement	Voir la version de l’auteur : 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” (PDF, 3.1 Mio)
DOI	Trouver le DOI : https://doi.org/10.1007/s00894-021-05021-7
Auteur	Rechercher : Kovalenko, Andriy¹Identifiant ORCID : https://orcid.org/0000-0001-5033-4314; Rechercher : Neburchilov, Vladimir²
Affiliation	Conseil national de recherches du Canada. Nanotechnologie Conseil national de recherches du Canada. Énergie, les mines et l'environnement
Format	Texte, Article
Sujet	CO₂ reduction to HCOOH; Cu; Cu₂O; Fe; Fe₃O₄ nanocatalysts; KH₂PO₄ ambient aqueous solution; OpenMX quantum chemistry; 3D-RISM-KH molecular theory of solvation
Résumé	In response to the 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” (Gusarov J Mol Model 27:344–344, 1), the behavior of a CO* molecule on a Cu₂₁ nanocatalyst slab without a solution considered in the Comment is considerably different from our case of this system in 1.0 Mol KH₂PO₄ ambient aqueous solution. Moreover, our calculations for CO* on Cu₂₁ without a solution that we presented in our article are similar to those shown in the Comment. The Comment and its conclusions are controversial and should be treated with much caution.
Date de publication	2022-01-12
Maison d’édition	Springer
Dans	Journal of Molecular Modeling 28, nº 2, 33 (12 janvier 2022).
Publication connexe	Gusarov, Sergey. « 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 27, nᵒ 12 (6 novembre 2021). https://doi.org/10.1007/s00894-021-04974-z. 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.
Langue	anglais
Publications évaluées par des pairs	Oui
Numéro du CNRC	NRC-NANO-206
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	2cd9f677-5ad4-4bc3-92b5-bd826726cf9f
Enregistrement créé	2022-03-02
Enregistrement modifié	2022-03-02

Date de modification :: 2024-07-01