Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO reduction on Cu-, CuO-, Fe-, and F3O-based nanocatalysts".

In response to the Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO reduction on Cu-, Cu2O-, Fe-, and FeO-based nanocatalysts" (Gusarov J Mol Model 27:344-344, 1), the behavior of a CO* molecule on a Cu nanocatalyst slab without a solution considered in the Comment is considerably different from our case of this system in 1.0 Mol KHPO ambient aqueous solution. Moreover, our calculations for CO* on Cu without a solution that we presented in our article are similar to those shown in the Comment.

Three-Dimensional Cathodes for Electrochemical Reduction of CO: From Macro- to Nano-Engineering.

Rising anthropogenic CO emissions and their climate warming effects have triggered a global response in research and development to reduce the emissions of this harmful greenhouse gas. The use of CO as a feedstock for the production of value-added fuels and chemicals is a promising pathway for development of renewable energy storage and reduction of carbon emissions. Electrochemical CO conversion offers a promising route for value-added products.

Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO reduction on Cu-, CuO-, Fe-, and FeO-based nanocatalysts.

Using OpenMX quantum chemistry software for self-consistent field calculations of electronic structure with geometry optimization and 3D-RISM-KH molecular theory of solvation for 3D site distribution functions and solvation free energy, we modeled the reduction of CO+H in ambient aqueous electrolyte solution of 1.0-M KHPO into (i) formic acid HCOOH and (ii) CO HO on the surfaces of Cu-, Fe-, CuO-, and FeO-based nanocatalysts. It is applicable to its further reduction to hydrocarbons.