Adsorption and diffusion of F2 molecules on pristine graphene

• 来源期刊: 中国物理B（英文版）
• 关键词: adsorption diffusion F2 molecule graphene first-principles calculations
• 年，卷（期）: 2018,（10）
• 页码范围: 505-511
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/10/106801

摘要

The adsorption and diffusion of F2 molecules on pristine graphene are studied by 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. Study of the diffusion of F2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fl uorographene.