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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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Alternative titleDensity 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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DOIResolve DOI: https://doi.org/10.1007/s00894-020-04529-8
AuthorSearch for: 1ORCID identifier: https://orcid.org/0000-0001-5033-4314; Search for: 2
Affiliation
  1. National Research Council of Canada. Nanotechnology
  2. National Research Council of Canada. Energy, Mining and Environment
FormatText, Article
SubjectCO₂ reduction to HCOOH, CO; Cu, Cu₂O, Fe, Fe₃O₄ nanocatalysts; KH₂PO₄ ambient aqueous solution; OpenMX quantum chemistry; 3D-RISM-KH molecular theory of solvation
Abstract
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.
Publication date
PublisherSpringer
In
  • Journal of Molecular Modeling 26, no. 10, 267 (12 September 2020): 1–10.
Related publication
  • 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 November 2021). https://doi.org/10.1007/s00894-021-04974-z.
  • Kovalenko, Andriy, and 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 January 2022). https://doi.org/10.1007/s00894-021-05021-7.
LanguageEnglish
Peer reviewedYes
NRC numberNRC-NANO-095
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Record identifier4e49b372-aac4-40e9-a37a-ff7dae0b6b8d
Record created2022-01-04
Record modified2022-03-02
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