A first-principles study on the electronic and structural properties of halogen-substituted graphene

Issue Date

2017

Abstract

In this work, we explore the properties of halogen-substituted graphene through density functional theory (DFT) calculations. Energetics and charge analysis calculations show that fluorine (F)-doped systems exhibitfavorable properties like negative adsorption energies and consistent electron withdrawal ability. In addition, the densities of states (DOS) of systems involving secondarily bonded fluorine show Dirac cone-like structures below and F-ls/2px/py-associated peaks above the Fermi level. Further work with spinpolarization, nudged elastic band, and oxygen adsorption calculations is recommended to assess the potential of the above-mentioned F-based systems for synthesis and oxygen reduction reaction (ORR) activity.

Source or Periodical Title

ECS Transactions

ISSN

1938-6737

Volume

77

Issue

11

Page

607-620

Document Type

Article

Language

Emglish

Identifier

https://doi.org/10.1149/07711.0607ecst

Digital Copy

yes

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