| Summary: | The first-principles calculation was used to explore the effect of a bimetallic dimer-embedded anatase TiO<sub>2</sub>(101) surface on CO<sub>2</sub> reduction behaviors. For the dimer-embedded anatase TiO<sub>2</sub>(101) surface, Zn-Cu, Zn-Pt, and Zn-Pd dimer interstitials could stably stay on the TiO<sub>2</sub>(101) surface with a binding energy of about −2.36 eV, as well as the electronic states’ results. Meanwhile, the results of adsorption energy, structure parameters, and electronic states indicated that CO<sub>2</sub> was first physically and then chemically adsorbed much more stably on these three kinds of dimer-embedded TiO<sub>2</sub>(101) substrate with a small barrier energy of 0.03 eV, 0.23 eV, and 0.12 eV. Regarding the reduction process, the highest-energy barriers of the CO<sub>2</sub> molecule on the Zn-Cu dimer-embedded TiO<sub>2</sub>(101) substrate was 0.31 eV, which largely benefited the CO<sub>2</sub>-reduction reaction (CO<sub>2</sub>RR) activity and was much lower than that of the other two kinds of Zn-Pt and Cu-Pt dimer-TiO<sub>2</sub> systems. Simultaneously, the products CO* and *O* of CO<sub>2</sub> reduction were firmly adsorbed on the dimer-embedded TiO<sub>2</sub>(101) surface. Our results indicated that a non-noble Zn-Cu dimer might be a more suitable and economical choice, which might theoretically promote the designation of high CO<sub>2</sub>RR performance on TiO<sub>2</sub> catalysts.
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