中国物理B ›› 2018, Vol. 27 ›› Issue (10): 106801-106801.doi: 10.1088/1674-1056/27/10/106801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Adsorption and diffusion of F2 molecules on pristine graphene

Yong Yang(杨勇), Fu-Chi Liu(刘富池), Yoshiyuki Kawazoe(川添良幸)   

  1. 1 College of Physics and Technology, Guangxi Normal University, Guilin 541004, China;
    2 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;
    3 New Industry Creation Hatchery Center(NICHe), Tohoku University, 6-6-4 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan;
    4 Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathurm, 603203, TN, India
  • 收稿日期:2018-05-15 修回日期:2018-08-01 出版日期:2018-10-05 发布日期:2018-10-05
  • 通讯作者: Yong Yang E-mail:wateratnanoscale@hotmail.com,yyang@theory.issp.ac.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11664003 and 11474285), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant No. 2015GXNSFAA139015), and the Scientific Research and Technology Development Program of Guilin, China (Grant No. 2016012002).

Adsorption and diffusion of F2 molecules on pristine graphene

Yong Yang(杨勇)1,2, Fu-Chi Liu(刘富池)1, Yoshiyuki Kawazoe(川添良幸)3,4   

  1. 1 College of Physics and Technology, Guangxi Normal University, Guilin 541004, China;
    2 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;
    3 New Industry Creation Hatchery Center(NICHe), Tohoku University, 6-6-4 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan;
    4 Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathurm, 603203, TN, India
  • Received:2018-05-15 Revised:2018-08-01 Online:2018-10-05 Published:2018-10-05
  • Contact: Yong Yang E-mail:wateratnanoscale@hotmail.com,yyang@theory.issp.ac.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11664003 and 11474285), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant No. 2015GXNSFAA139015), and the Scientific Research and Technology Development Program of Guilin, China (Grant No. 2016012002).

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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 fluorographene.

关键词: adsorption, diffusion, F2 molecule, graphene, first-principles calculations

Abstract:

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 fluorographene.

Key words: adsorption, diffusion, F2 molecule, graphene, first-principles calculations

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
68.43.Jk (Diffusion of adsorbates, kinetics of coarsening and aggregation) 82.20.Kh (Potential energy surfaces for chemical reactions)