Defect‐Assisted Covalent Binding of Graphene to an Amorphous Silica Surface: A Theoretical Prediction

Abstract

We propose a mechanism for defect-assisted covalent binding of graphene to the surface of amorphous silica (a-SiO(2)) based on first-principles density functional calculations. Our calculations show that a dioxasilirane group (DOSG) on a-SiO(2) may react with graphene to form two Si-O-C linkages with a moderate activation barrier (≈0.3 eV) and considerable exothermicity (≈1.0 eV). We also examine DOSG formation via the adduction of molecular O(2) to a silylene center, which is an important surface defect in a-SiO(2) , and briefly discuss modifications in the electronic structure of graphene upon the DOSG-assisted chemical binding onto the a-SiO(2) surface.