Literature DB >> 35018503

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".

Andriy Kovalenko1,2, Vladimir Neburchilov3.   

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.
© 2022. Crown.

Entities:  

Keywords:  3D-RISM-KH molecular theory of solvation; CO2 reduction to HCOOH; Cu, Cu2O, Fe, Fe3O4 nanocatalysts; KH2PO4 ambient aqueous solution; OpenMX quantum chemistry

Year:  2022        PMID: 35018503     DOI: 10.1007/s00894-021-05021-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  5 in total

1.  Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

Authors:  Stefan Grimme
Journal:  J Comput Chem       Date:  2006-11-30       Impact factor: 3.376

2.  Quantum ESPRESSO toward the exascale.

Authors:  Paolo Giannozzi; Oscar Baseggio; Pietro Bonfà; Davide Brunato; Roberto Car; Ivan Carnimeo; Carlo Cavazzoni; Stefano de Gironcoli; Pietro Delugas; Fabrizio Ferrari Ruffino; Andrea Ferretti; Nicola Marzari; Iurii Timrov; Andrea Urru; Stefano Baroni
Journal:  J Chem Phys       Date:  2020-04-21       Impact factor: 3.488

3.  Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.

Authors:  Kirill Okhotnikov; Thibault Charpentier; Sylvian Cadars
Journal:  J Cheminform       Date:  2016-03-31       Impact factor: 5.514

  5 in total
  1 in total

1.  Oxide Derived Copper for Electrochemical Reduction of CO2 to C2+ Products.

Authors:  Anum Zahid; Afzal Shah; Iltaf Shah
Journal:  Nanomaterials (Basel)       Date:  2022-04-18       Impact factor: 5.719

  1 in total

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