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Table 1 Calculated ΔGH values for different possible active sites

From: Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction

Structure

Site

ΔGH (eV)

Pristine

C1

2.43

C2

2.72

N-doped

C1

1.48

C2

1.99

S-doped

C1

1.53

C2

1.65

P-doped

C1

1.24

C2

1.40

VC-UP

C1

0.24

C2

0.25

VC-DOWN

C1

0.23

C2

0.24

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