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"

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.

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