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 gr...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.展开更多
基金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)the Scientific Research and Technology Development Program of Guilin,China(Grant No.2016012002)
文摘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.
