Table 1 The Bader charge analysis on Ti-O-Ti, Ti-O-Ga, Ti-O-Ga··Co4, and Ti-O-Ga··Ni4 sites after the adsorption of CO2, H, and corresponding calculated bond lengths

From: Unraveling active sites regulation and temperature-dependent thermodynamic mechanism in photothermocatalytic CO2 conversion with H2O

Surface sites

Charge on H and O

Charge on C, O, and CO2

Bond length/ Å

H

O

C

O1

O2

CO2

C=O1; C=O2

Ti-O-Ti

+0.6501

−1.1461

+2.1122

−1.0922

−1.0023

+0.0177

1.21; 1.33

Ti-O-Ga

+0.6034

−1.1201

+2.1964

−0.8620

−0.8542

+0.4802

1.27; 1.26

Ti-O-Ga··Co4

+0.6158

−1.1517

+2.1367

−1.1224

−1.1307

−0.1164

1.28; 1.29

Ti-O-Ga··Ni4

+0.6265

−1.1626

+2.0792

−1.1367

−1.0951

−0.1525

1.22; 1.36

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