Table 6 Adsorption energies (\({E}_{{\rm{ads}}}\) in eV) and charge transfers (Q in e) of O2 on some bare (x = 0) and functionalized (x = 2) MXenes, according to the calculations in ref.197

From: First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes

MXene

\({E}_{{\rm{ads}}}\) (x = 0)

\({E}_{{\rm{ads}}}\) (x = 2)

\(Q\) (x = 0)

\(Q\) (x = 2)

Nb2COx

−11.47

−0.29

1.23

0.17

Nb2CFx

−11.47

−0.22

1.23

0.21

Nb2C(OH)x

−11.47

−0.92

1.23

0.88

Mo2COx

−9.92

−0.36

0.82

0.13

Ti2COx

−11.31

−0.19

0.91

0.12

V2COx

−10.52

−0.23

1.08

0.15

Ti3C2Ox

−11.69

−0.27

0.98

0.11

Nb4C3Ox

−10.76

−0.12

0.88

0.07

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