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	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 : Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO₂ reduction on Cu-, Cu₂O-, Fe-, and Fe₃O₄-based nanocatalysts (PDF, 1.7 Mio)
DOI	Trouver le DOI : https://doi.org/10.1007/s00894-020-04529-8
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, CO; Cu, Cu₂O, Fe, Fe₃O₄ nanocatalysts; KH₂PO₄ ambient aqueous solution; OpenMX quantum chemistry; 3D-RISM-KH molecular theory of solvation
Résumé	Using OpenMX quantum chemistry software for self-consistent field calculations of electronic structure with geometry optimization and 3D-RISM-KH molecular theory of solvation for 3D site distribution functions and solvation free energy, we modeled the reduction of CO₂+H₂ in ambient aqueous electrolyte solution of 1.0-M KH₂PO₄ into (i) formic acid HCOOH and (ii) CO H₂O on the surfaces of Cu-, Fe-, Cu₂O-, and Fe₃O₄-based nanocatalysts. It is applicable to its further reduction to hydrocarbons. The optimized geometries and free energies were obtained for the pathways of adsorption of the reactants from the solution, successive reduction on the surfaces of the nanocatalysts, and then release back to the solution bulk.
Date de publication	2020-09-12
Maison d’édition	Springer
Dans	Journal of Molecular Modeling 26, nº 10, 267 (12 septembre 2020) : 1–10.
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. « 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-095
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	4e49b372-aac4-40e9-a37a-ff7dae0b6b8d
Enregistrement créé	2022-01-04
Enregistrement modifié	2022-03-02

Date de modification :: 2024-07-20