Table 7 Adsorption energies (\({E}_{{\rm{ads}}}\)) and charge transfers (Q) of O2 on Pt-or Pd-doped Nb2CT2 MXene surfaces, and respective OER and ORR overpotentials, \({\eta }_{{\rm{OER}}}\) and \({\eta }_{{\rm{ORR}}}\), respectively

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

Surface

\({E}_{{\rm{ads}}}\)/eV

\(Q\)/e

\({\eta }_{{\rm{OER}}}\)/V

\({\eta }_{{\rm{ORR}}}\)/V

Nb2C

−11.47

1.23

---

---

Nb2CO2

−0.29

0.17

---

---

Nb2CO2-Pd

−0.35

0.47

0.56

0.80

Nb2CO2-Pt

−0.37

0.43

1.01

0.75

Nb2CO2-VO-Pd

−0.62

0.61

0.44

0.51

Nb2CO2-VO-Pt

−0.65

0.56

0.39

0.48

Nb2CF2-Pd

−0.32

0.41

0.45

0.78

Nb2CF2-Pt

−0.31

0.40

0.97

0.71

Nb2CF2-VF-Pd

−0.59

0.57

0.58

0.47

Nb2CF2-VF-Pt

−0.55

0.53

0.37

0.40

  1. The surface termination is T = O or F, and the Pt or Pd atoms can be adsorbed surfaces without or with T vacancies (VT). Data taken from ref.197.
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