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Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO 2 reduction on Cu-, Cu 2 O-, Fe-, and F e 3O 4 -based nanocatalysts".

Andriy KovalenkoVladimir Neburchilov
Published in: Journal of molecular modeling (2022)
In response to the Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO 2 reduction on Cu-, Cu2O-, Fe-, and Fe 3 O 4 -based nanocatalysts" (Gusarov J Mol Model 27:344-344, 1), the behavior of a CO* molecule on a Cu 21 nanocatalyst slab without a solution considered in the Comment is considerably different from our case of this system in 1.0 Mol KH 2 PO 4 ambient aqueous solution. Moreover, our calculations for CO* on Cu 21 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.
Keyphrases
  • aqueous solution
  • density functional theory
  • molecular dynamics
  • metal organic framework
  • molecular dynamics simulations
  • air pollution
  • ionic liquid