Table 5 Calculated data for the hydrogen evolution reaction on the Ti3C2Tx MXene surface with different surface terminations

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

Termination

Mechanism

\({G}_{\max }\)/eV

\(\eta\)/V

None

–

2.41

–

O

VH

0.40

0.40

H

VH

0.63

0.63

OH

VH

0.48

0.48

F

VH

2.62

2.62

O1/3(OH)2/3

VH

0.08

0.08

O1/2(OH)1/2

VH

0.23

0.23

O2/3(OH)1/3

VH

0.01

0.01

F1/3O1/3(OH)1/3

VT

0.08

0.01

F3/9O4/9(OH)2/9

VH

0.01

0.01

  1. For each surface composition, the preferred mechanism, Volmer-Heyrovsky (VH) or Volmer-Tafel (VT) is stated, along with \({G}_{\max }\) as a descriptor, and the overpotential, \(\eta\), required to make all electrochemical steps exergonic. Data taken from ref.180.
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