Adsorption and Diffusion of F2 molecules on Pristine Graphene

TL;DR

This study uses first-principles calculations to analyze how F2 molecules adsorb and diffuse on pristine graphene, explaining its inertness at room temperature and reactivity at higher temperatures, and shedding light on fluorographene stability.

Contribution

It provides detailed insights into the energy barriers and diffusion pathways of F2 on graphene, elucidating the mechanisms behind graphene's inertness and fluorographene's stability.

Findings

F2 molecules face a kinetic barrier when adsorbing on graphene

Graphene remains inert to F2 at room temperature due to this barrier

Higher temperatures enable F2 to react with graphene, leading to fluorographene formation

Abstract

The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F2 at room temperature, and its reactivity with F2 at higher temperatures. Studies on the diffusion of F2 molecules on graphene surface determine the energy barriers along the optimal diffusion pathways, which help to understand the high stability of fluorographene.