A reply to: "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 (Kovalenko and Neburchilov, J. Mol.

Model: 28:33, 1) to the comment (Gusarov, J. Mol.

Model: 27:344-354, 2), the authors avoided answering the main question about the incorrect intermediate state of CO₂ + H₂ reduction reaction studied by Kovalenko and Neburchilov (J. Mol.

Model: 26:267-276, 3). The intermediate products of this reaction are well known and presented in the literature including the studies of Li and Kanan (J. Am. Chem. Soc. 134:7231-7234, 4); Feaster et al. (ACS Catal. 7:4822-4827, 5); Choi et al. (Sci. Rep. 7:41,207-41,210, 6); Kuhl et al. (Am. Chem. Soc. 136:14,107-14,113, 7); Kuhl et al. (Energy Environ. Sci. 5:7050-7059, 8); and Hatsukade et al. (Phys. Chem. Chem. Phys. 16:13,814-13,819, 9) referenced by Kovalenko and Neburchilov (J. Mol.

Model: 26:267-276, 3). In particular, in Figs. 2(d), 3(d), 4(d), and 5(d) (Kovalenko and Neburchilov, J. Mol.

Model: 26:267-276, 3), the orientation of carbon monoxide is opposite to Fig. 4 (Feaster et al., ACS Catal. 7:4822-4827, 5), Fig. 6(a) (Choi et al., Sci. Rep. 7:41,207-41,210, 6), Fig. 7 (Kuhl et al., Energy Environ. Sci. 5:7050-7059, 8), Fig. 7 (Hatsukade et al., Phys. Chem. Chem. Phys. 16:13,814-13,819, 9), and Fig. 2 (Gusarov, J. Mol.

Model: 27:344-354, 2). This obvious fact which also comes from chemical properties of components should not be ignored.

Keywords: DFT; Molecular theory of solvation; Reduction reaction.