Reactivity of Stone-Wales defect in graphene lattice -- DFT study

TL;DR

This study uses Density Functional Theory to analyze how Stone-Wales defects in graphene influence its chemical reactivity, revealing enhanced binding and defect reorganization under mechanical deformation, with implications for material engineering.

Contribution

It provides a systematic DFT analysis of SW defect reactivity in graphene, highlighting effects of mechanical deformation and defect-induced adatom incorporation.

Findings

SW defect increases binding affinity for various adsorbates.

Mechanical deformation enhances binding interactions.

Adatom incorporation into the lattice occurs under strain.

Abstract

Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density Functional Theory calculations. We explore the atomic adsorption of various elements, including rows 1-3 of the Periodic Table, potassium, calcium, and selected transition metals. Our results demonstrate that the SW defect enhances binding with the studied adsorbates when compared to pristine graphene, with carbon and silicon showing the most significant differences. Additionally, we examine the effects of mechanical deformation on the lattice by constraining the system with the SW defect to the pristine graphene cell. Interestingly, these constraints lead to even stronger binding interactions. Furthermore, for carbon, nitrogen, and oxygen adsorbates, we observe that mechanical deformation triggers the incorporation of adatoms into the carbon bond network, leading to the reorganization of the SW defect structure. This work establishes a foundation for future studies in the defect and strain engineering of graphene, opening avenues for developing advanced materials and catalysts with enhanced reactivity and performance.