期刊
NEW JOURNAL OF CHEMISTRY
卷 42, 期 23, 页码 18913-18918出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8nj03679a
关键词
-
The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal boron nitride (h-BN) doping. We have used analytical Fukui functions based on density functional theory to locate the active ET sites on the h-BN doped graphene (h-BNG) surface. The h-BN doping can improve the active ET sites on the graphene surface and our results prove that on the h-BNG surface, B and N atoms act as oxidation and reduction centers, respectively. The improved ET regioselectivity on the h-BNG surface is correlated with the electronegativity of the dopants and B-N, C-C and C-B/N bond length variations. Therefore, hexagonal boron nitride doping is helpful to tailor the ET active sites on the graphene surface.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据