F-GRAPHENE

End-on vs side-on configuration:

O2 molecule prefers to chemically adsorb on the C1 atom via a side-on configuration

adsorbed O2 molecule and F atoms are located on different sides of graphene

elongation of O—O bond: 1.21 Å to 1.33 Å

computed O2 adsorption energy: -0.49 eV (close to that on Pt (111) surface

Top and side views of the lowest energy configuration of O2 on F-graphene

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Spin-density can be induced into graphene through covalent attachment of F atoms

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)

C1