Mechanistic Insights on Functionalization of Graphene with Ozone.

ABSTRACT: The exposure of graphene to O₃ results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density functional theory (vdW-DFT) incorporating spin-polarized calculations, we find that O₃ strongly physisorbs on graphene with a binding energy of -0.46 eV. It configures in a tilted position with the two terminal O atoms centered above the neighboring graphene honeycombs. A dissociative chemisorption follows by surpassing an energy barrier of 0.75 eV and grafting an epoxy group on graphene reducing the energy of the system by 0.14 eV from the physisorbed state. Subsequent O₃ chemisorption is preferred on the

SUBMITTER: Vahdat MT 

PROVIDER: S-EPMC10658624 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature