Adsorption and Diffusion of Sodium on Graphene with Grain Boundaries

Xiaoli Sun; Zhiguo Wang; Yong Qing Fu

doi:10.1016/j.carbon.2017.01.024

Adsorption and Diffusion of Sodium on Graphene with Grain Boundaries

Xiaoli Sun, Zhiguo Wang, Yong Qing Fu

Mathematics, Physics and Electrical Engineering

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Abstract

Effects of grain boundaries (GBs) in graphene on adsorption and diffusion of sodium were investigated using first principle calculations. Results showed that the presence of GBs in graphene enhanced the adsorption of sodium, with their adsorption energies in the range of -1.32~-0.79 eV, which were lower than the value of -0.67 eV for sodium adsorbed on pristine graphene. The diffusion energy barriers were in the range of 0.09 to 0.35 eV when sodium was diffused along GBs of graphene, whereas they were decreased when sodium was gradually diffused into the GBs. Results showed that graphene with GBs had a larger energy storage capacity for sodium than the pristine one, indicating that it can be used as a good anode material for sodium ion batteries.

Original language	English
Pages (from-to)	415-421
Journal	Carbon
Volume	116
Early online date	10 Jan 2017
DOIs	https://doi.org/10.1016/j.carbon.2017.01.024
Publication status	Published - 1 May 2017

Keywords

Graphene
Grain boundaries
Adsorption and diffusion
Diffusion batteries
first principle calculations

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10.1016/j.carbon.2017.01.024

ArticleAccepted author manuscript, 0.98 MBLicence: CC BY-NC-ND
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title = "Adsorption and Diffusion of Sodium on Graphene with Grain Boundaries",

abstract = "Effects of grain boundaries (GBs) in graphene on adsorption and diffusion of sodium were investigated using first principle calculations. Results showed that the presence of GBs in graphene enhanced the adsorption of sodium, with their adsorption energies in the range of -1.32~-0.79 eV, which were lower than the value of -0.67 eV for sodium adsorbed on pristine graphene. The diffusion energy barriers were in the range of 0.09 to 0.35 eV when sodium was diffused along GBs of graphene, whereas they were decreased when sodium was gradually diffused into the GBs. Results showed that graphene with GBs had a larger energy storage capacity for sodium than the pristine one, indicating that it can be used as a good anode material for sodium ion batteries.",

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author = "Xiaoli Sun and Zhiguo Wang and Fu, {Yong Qing}",

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journal = "Carbon",

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T1 - Adsorption and Diffusion of Sodium on Graphene with Grain Boundaries

AU - Sun, Xiaoli

AU - Wang, Zhiguo

AU - Fu, Yong Qing

PY - 2017/5/1

Y1 - 2017/5/1

N2 - Effects of grain boundaries (GBs) in graphene on adsorption and diffusion of sodium were investigated using first principle calculations. Results showed that the presence of GBs in graphene enhanced the adsorption of sodium, with their adsorption energies in the range of -1.32~-0.79 eV, which were lower than the value of -0.67 eV for sodium adsorbed on pristine graphene. The diffusion energy barriers were in the range of 0.09 to 0.35 eV when sodium was diffused along GBs of graphene, whereas they were decreased when sodium was gradually diffused into the GBs. Results showed that graphene with GBs had a larger energy storage capacity for sodium than the pristine one, indicating that it can be used as a good anode material for sodium ion batteries.

AB - Effects of grain boundaries (GBs) in graphene on adsorption and diffusion of sodium were investigated using first principle calculations. Results showed that the presence of GBs in graphene enhanced the adsorption of sodium, with their adsorption energies in the range of -1.32~-0.79 eV, which were lower than the value of -0.67 eV for sodium adsorbed on pristine graphene. The diffusion energy barriers were in the range of 0.09 to 0.35 eV when sodium was diffused along GBs of graphene, whereas they were decreased when sodium was gradually diffused into the GBs. Results showed that graphene with GBs had a larger energy storage capacity for sodium than the pristine one, indicating that it can be used as a good anode material for sodium ion batteries.

KW - Graphene

KW - Grain boundaries

KW - Adsorption and diffusion

KW - Diffusion batteries

KW - first principle calculations

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DO - 10.1016/j.carbon.2017.01.024

M3 - Article

SN - 0008-6223

VL - 116

SP - 415

EP - 421

JO - Carbon

JF - Carbon

ER -

Adsorption and Diffusion of Sodium on Graphene with Grain Boundaries

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