Table 1 Parameters for the pure TM@In₂Se₃ and CO₂ adsorbed TM@In₂Se₃: adsorption site (S_ad), binding energies of TM atom (E_b-TM in eV/atom) and CO₂ molecule (E_b-CO2 in eV/molecule), charge lost from the adsorbed TM atoms (Q_TM in e/atom), average TM-Se bond length (l_TM-Se in Å), migration barrier (E_ba-TM in eV), charge gained by the adsorbed CO₂ molecule (Q_CO2 in e/molecule), and bond angle (∠OCO in °).

S_ad

E_b-TM

E_ba-TM

Q_TM

l_TM-Se

E_b-CO2

Q_CO2

∠OCO

C

−2.72

1.78

0.40

2.31

−1.39

0.45

146.4

C

−1.97

1.41

0.37

2.37

−1.08

0.40

146.5

C

−1.69

1.19

0.14

2.50

−0.84

0.33

149.2

C

−1.14

0.84

0.12

2.58

−0.79

0.28

151.2

I

−4.09

4.19

0.12

2.38

−1.05

0.40

146.5

I

−2.36

2.49

0.08

2.49

−0.76

0.26

153.9

I

−6.26

6.13

2.10

2.58

−0.01

0.02

179.2

I

−5.01

5.06

2.03

2.61

−3.39

1.13

126.2

I

−7.08

4.63

1.70

2.46

−2.54

0.92

131.1

I

−4.73

4.21

1.61

2.59

−2.47

0.85

134.7

C

−2.36

5.18

0.90

2.34

−2.11

0.69

134.8

C

−1.07

3.25

0.71

2.36

−2.02

0.61

136.8