| Download | - View author's version: 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 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1007/s00894-021-05021-7 |
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| Author | Search for: Kovalenko, Andriy1ORCID identifier: https://orcid.org/0000-0001-5033-4314; Search for: Neburchilov, Vladimir2 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
- National Research Council of Canada. Energy, Mining and Environment
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| Format | Text, Article |
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| Subject | CO₂ reduction to HCOOH; Cu; Cu₂O; Fe; Fe₃O₄ nanocatalysts; KH₂PO₄ ambient aqueous solution; OpenMX quantum chemistry; 3D-RISM-KH molecular theory of solvation |
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| Abstract | 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. |
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| Publication date | 2022-01-12 |
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| Publisher | Springer |
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| Related publication | |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC number | NRC-NANO-206 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 2cd9f677-5ad4-4bc3-92b5-bd826726cf9f |
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| Record created | 2022-03-02 |
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| Record modified | 2022-03-02 |
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