Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes： a density functional theory study
Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes： a density functional theory study作者机构：Department of Chemistry College of Sciences ShanghaiUniversity Shanghai 200444 P. R. China Research Center for Composite Materials ShanghaiUniversity Shanghai 200444 P. R. China
出 版 物：《Advances in Manufacturing》 (先进制造进展（英文版）)
年 卷 期：2017年第5卷第3期
页 面：289-298页
核心收录：
学科分类：08[工学]
基 金：This work is supported by NSAF (Grant No. U1630102) and the National Natural Science Foundation of China (Grant Nos. 21573143 and 21376147). The authors also acknowledge the High-Performance Computing Center and the Laboratory for Microstructures Shanghai University for computing and structural characterization
主 题：Graphene nanoflake · Hydrogenated graphenenanoflake. Orth aryne · Hydrogenation reaction· Bonddissociation energy · Density functional theory
摘 要：The Gibbs free energy change for the hydro- genation of graphene nanoflakes Cn （n = 24, 28, 30 and 32） and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm （n = 24, 28, 30 and 32; and m = 1, 2 and 3） are evaluated using density functional theory calculations. It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the orth- aryne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dan- gling electrons. Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons. The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change. And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds. The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.
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