Tuning Atomic and Electronic Properties of Graphene by Selective Doping

Authored by: Cecile Malardier-Jugroot , Michael N. Groves , Manish Jugroot

Graphene Science Handbook

Print publication date:  April  2016
Online publication date:  April  2016

Print ISBN: 9781466591370
eBook ISBN: 9781466591387
Adobe ISBN:


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A comprehensive review on the atomic and electronic properties of graphene and the effect of dopants on those properties as well as potential applications for different graphene structures is presented. Changes are observed experimentally on the properties of pure graphene due to the introduction of dopant. Several methods are used to obtain doped graphene, which in turn leads to changes in electronic properties of the graphene surfaces and can be predicted and characterized by powerful numerical methods such as density functional theory simulations. The changes in electronic properties characterized by natural bond orbital analysis and density of state description of graphene highlights important differences compared to carbon nanotubes. Doping of graphene as carbon support also exhibits a significant effect on the durability and efficiency of catalysts for instance in fuel cells applications. Critical reaction including the complete oxygen reduction reaction can be explored by quantum-based methods such as ab initio molecular dynamics simulations. The predictions extensively compared to experimental characterization of the different surfaces lead to a complete summary of the synthesis and characterization of the systems. Major applications of doped graphene and related changes in electronic properties of the graphene surface to the specific applications are reviewed and discussed.

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