Table 3 Calculated ΔGH values of C2 vacancies and S-, P-doped PG
From: Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction
Structure | Site | ΔGH (eV) |
---|---|---|
VC-UPS-doped | C1 | − 0.007 |
C2-UP | − 0.030 | |
C2-UP(n) | − 0.071 | |
C2-DOWN | − 0.240 | |
VC-UPP-doped | C1 | 0.005 |
C2-UP | 0.030 | |
C2-UP(n) | 0.090 | |
C2-DOWN | − 0.130 | |
VC-DOWNS-doped | C1 | − 0.016 |
C2-DOWN | − 0.030 | |
C2-DOWN(n) | 0.060 | |
C2-UP | − 0.240 | |
VC-DOWNP-doped | C1 | − 0.002 |
C2-DOWN | 0.025 | |
C2-DOWN(n) | 0.087 | |
C2-UP | − 0.130 |