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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

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