Binding of Hydroxyl and Epoxy Groups on Graphene: Insights from Density Functional Calculations

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摘要 Density functional theory and GGA-PW91 exchange correlation function were performed to simulate the bonding behavior of hydroxyl and epoxy groups on the graphene surface. We compared the different binding energies for two epoxy groups, as well as one hydroxyl group and one epoxy group on all possible positions within a 6-fold ring, respectively. The calculated results suggest that two oxygen-containing groups always tend to bind with the neighboring carbon atoms at the opposite sides. Moreover, two hydroxyl groups on the meta position are unstable, and one of the hydroxyl groups easily migrates to the para position. In contrast to the disperse arrangement, the aggregation of multiply hydroxyl groups largely enhances the binding energy of every hydroxyl group. It is worth noting that the binding sites and hydrogen bonds play an important role in stability. Our work further points out the number of oxygen-containing groups and the location of oxide region largely influence the electronic properties of graphene oxide.

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	贾田田
	孙宝珍
	林华香
	李奕
	陈文凯

关键词 ： density functional theory, graphene, hydroxyl, epoxy, bonding

Abstract： Density functional theory and GGA-PW91 exchange correlation function were performed to simulate the bonding behavior of hydroxyl and epoxy groups on the graphene surface. We compared the different binding energies for two epoxy groups, as well as one hydroxyl group and one epoxy group on all possible positions within a 6-fold ring, respectively. The calculated results suggest that two oxygen-containing groups always tend to bind with the neighboring carbon atoms at the opposite sides. Moreover, two hydroxyl groups on the meta position are unstable, and one of the hydroxyl groups easily migrates to the para position. In contrast to the disperse arrangement, the aggregation of multiply hydroxyl groups largely enhances the binding energy of every hydroxyl group. It is worth noting that the binding sites and hydrogen bonds play an important role in stability. Our work further points out the number of oxygen-containing groups and the location of oxide region largely influence the electronic properties of graphene oxide.

Key words： density functional theory graphene hydroxyl epoxy bonding

收稿日期: 2013-03-14 出版日期: 2013-10-15

基金资助:The project was supported by the Foundation of State Key Laboratory of Coal Combustion of Huazhong University of Science and Technology (FSKLCC1110) and the Natural Science Foundation of Fujian Province (2012J01032, 2012J01041).

通讯作者: 陈文凯:wkchen@fzu.edu.cn E-mail: qc2008@fzu.edu.cn

作者简介: 陈文凯:wkchen@fzu.edu.cn

引用本文:

贾田田;孙宝珍;林华香;李奕;陈文凯. Binding of Hydroxyl and Epoxy Groups on Graphene: Insights from Density Functional Calculations[J]. 结构化学, 2013, 32(10): 1475-1484.
JIA Tian-Tian;SUN Bao-Zhen;LIN Hua-Xiang;LI Yi;CHEN Wen-Kai. Binding of Hydroxyl and Epoxy Groups on Graphene: Insights from Density Functional Calculations. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 32(10): 1475-1484.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2013/V32/I10/1475

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