Table 3 Energy barriers for N2 dissociation catalyzed by bare MXenes taken from Gouveia et al.126

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

Carbides

Nitrides

Ti

V

Cr

Ti

V

Cr

0.98

0.80

0.85 (0.78)

0.93

0.78

0.61 (0.61)

Zr

Nb

Mo

Zr

Nb

Mo

1.10

0.75

0.93 (0.62)

0.91

0.60 (0.78)

0.45 (0.41)

Hf

Ta

W

Hf

Ta

W

0.96

0.53

0.37 (0.37)

0.75

0.48 (0.54)

0.28 (0.18)

  1. The values in parenthesis correspond to ABA-stacked MXenes, as found in ref.86
  2. Eighteen MXene surfaces are considered, with the M element written in bold font. Lower or higher values are placed over backgrounds with colors closer to green or red, respectively.
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