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 |