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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”

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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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Data availability

All the calculations and data are available upon request.

Code availability

OpenMX version 3.9 code is freeware; 3D-RISM-KH code is proprietary.

References

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Acknowledgements

Generous computing time provided by Compute Canada/Calcul Canada (www.computecanada.ca) is acknowledged.

Funding

This work was financially supported by the National Research Council of Canada, Research Grant A1-015524–01 0002.

Author information

Authors and Affiliations

  1. Nanotechnology Research Centre, National Research Council Canada, 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada

    Andriy Kovalenko

  2. Department of Biological Sciences, University of Alberta, CW 405, Biological Sciences Bldg., Edmonton, Alberta, T6G 2E9, Canada

    Andriy Kovalenko

  3. Energy, Mining & Environment, Institute for Fuel Cell Innovation, National Research Council Canada, Ottawa, Canada

    Vladimir Neburchilov

Authors
  1. Andriy Kovalenko
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  2. Vladimir Neburchilov
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The authors contributed equally to writing this Response.

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Correspondence to Andriy Kovalenko.

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Kovalenko, A., Neburchilov, V. 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”. J Mol Model 28, 33 (2022). https://doi.org/10.1007/s00894-021-05021-7

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