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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 CO 2  + H 2  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.

journal of molecular modeling

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””