2018 Volume 27 Issue 10
Article Contents

Yong Yang, Fu-Chi Liu, Yoshiyuki Kawazoe. 2018: Adsorption and diffusion of F2 molecules on pristine graphene, Chinese Physics B, 27(10): 505-511. doi: 10.1088/1674-1056/27/10/106801
Citation: Yong Yang, Fu-Chi Liu, Yoshiyuki Kawazoe. 2018: Adsorption and diffusion of F2 molecules on pristine graphene, Chinese Physics B, 27(10): 505-511. doi: 10.1088/1674-1056/27/10/106801

Adsorption and diffusion of F2 molecules on pristine graphene

  • Available Online: 01/01/2018
  • Fund Project: the National Natural Science Foundation of China(Grant . 11664003 and 11474285)%the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China(Grant 2015GXNSFAA139015)%the Scientific Research and Technology Development Program of Guilin, China (Grant No. 2016012002).We are grateful to the crew of Center for ComputationalMaterials Science of the Institute for Materials Research, TohokuUniversity for their continuous support of the SR16000supercomputing facilities.
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Adsorption and diffusion of F2 molecules on pristine graphene

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 fl uorographene.

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