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Open AccessArticle

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene

School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China
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Academic Editor: Owen Guy
Materials 2015, 8(9), 6163-6178; https://doi.org/10.3390/ma8095297
Received: 21 July 2015 / Revised: 24 August 2015 / Accepted: 28 August 2015 / Published: 15 September 2015
(This article belongs to the Special Issue Graphene)
We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone–Wales defect) in the graphene. Among the three types of defects, the systems with a double vacancy could provide the lowest barriers of 1.49 and 6.08 eV for Li and Na, respectively. Furthermore, for all kinds of B-doped graphene with the vacancy, the systems with a double vacancy could also provide the lowest adsorption energies and diffusion barriers. Therefore, undoped and B-doped graphene with a double vacancy turn out to be the most promising candidates that can replace pristine graphene for anode materials in ion batteries. View Full-Text
Keywords: first-principles calculation; graphene; defects and B doping; adsorption energy; diffusion barrier; anode materials first-principles calculation; graphene; defects and B doping; adsorption energy; diffusion barrier; anode materials
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Wan, W.; Wang, H. First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene. Materials 2015, 8, 6163-6178.

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