Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulations
Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulations
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DOI：
10.1016/j.commatsci.2015.06.032
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发表时间：
2016-02
影响因子：
3.3
通讯作者：
Lizhao Liu;Junfeng Zhang;Haili Gao;Lu Wang;Xue Jiang;Jijun Zhao
中科院分区：
文献类型：
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作者：
Lizhao Liu;Junfeng Zhang;Haili Gao;Lu Wang;Xue Jiang;Jijun Zhao
石墨烯（Graphene）是一种二维单层碳原子蜂窝状结构，具有优异的物理性能，是多学科的研究热点。为了进一步扩展石墨烯的应用，已经提出了各种策略来定制其物理性质。最近，我们的小组对石墨烯的改性进行了系统的计算研究，包括氢化，氧化和引入晶界。氢化和氧化都将使sp2杂化碳转变为sp3构型，而晶界的形成只会使sp2碳键发生扭曲。采用密度泛函理论计算，对这些改性石墨烯的结构、物理性质和应用进行了研究，如结构相图、力学和电子性质以及光催化应用等。事实证明，石墨烯的许多物理性质是可调的，赋予石墨烯在各个领域的应用前景。在这篇综述文章中，我们将概括总结我们最近在氢化石墨烯，氧化石墨烯和石墨烯晶界方面的工作。
Graphene, a two-dimensional monolayer of carbon atoms in honeycomb structure, is a research hotspot in multidisciplinary due to its excellent physical properties. To further extend the applications of graphene, various strategies have been proposed to tailor its physical properties. Recently, our group has carried out systematically computational studies on modifying graphene, including hydrogenation, oxidation, and introduction of grain boundaries. Both the hydrogenation and oxidation will convert sp2hybridized carbons into sp3configurations, while formation of grain boundaries only makes the sp2carbon bonds distorted. Employing density functional theory calculations, structures, physical properties and applications of these modified graphene were explored, such as structural phase diagram, mechanical and electronic properties, and photocatalytic applications. It turns out that many physical properties of graphene are tunable, endowing graphene promising applications in various fields. In this review article, we will generally summarize our recent works on the hydrogenated graphene, graphene oxide, and graphene grain boundaries.