F-GRAPHENE

Computational Method:

Generalized Gradient Approximation (GGA)

Perdew-Burke-Ernzerhof (PBE) + D2 method with Grimme vdW correction: to accurately describe long-range electrostatic interactions

global orbital cutoff radius: 4.7 Å

vacuum width: 20 Å

Optimized geometric structure of F-graphene in a 3 x 3 supercell

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Adsorption energy: Eads = Ec8F-O2 - Ec8F - EO2

Zhao et al., 2016

Single-sided F-graphene: Metal-free catalyst for ORR

All F atoms are located on the same side of graphene (1 F atom: 8 C atoms)