University of Oulu

Wang, Xiao; Luo, Youhua; Yan, Ting; Cao, Wei; Zhang, Meng Strain enhanced lithium adsorption and diffusion on silicene. Phys. Chem. Chem. Phys., 2017,19, 6563-6568. DOI: 10.1039/C6CP07702A

Strain enhanced lithium adsorption and diffusion on silicene

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Author: Wang, Xiao1; Luo, Youhua1; Yan, Ting2;
Organizations: 1School of Science, East China University of Science and Technology, Shanghai 200237, China
2Wuhan Museum of Science and Technology, Wuhan, China
3Nano and Molecular Systems Research Unit, P.O. Box 3000, Finland
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 0.7 MB)
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Language: English
Published: Royal Society of Chemistry, 2017
Publish Date: 2017-03-23


The performance of Li-ion batteries relies heavily on the capacity and stability of constituent electrodes. Recently synthesized 2D silicene has demonstrated excellent Li-ion capacity with high charging rates. To explore the external influences for battery performance, in this work, first-principles calculations are employed to investigate the effect of external strain on the adsorption and diffusion of Li on silicene monolayers. It was found that tensile strain could enhance Li binding on silicene. The diffusion barrier is also calculated and the results show that Li diffusion through silicene is facilitated by tensile strain, whereas the strain has a limited effect on the energy barrier of diffusion parallel to the plane of pristine silicene. Our results suggest that silicene could be a promising electrode material for lithium ion batteries.

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Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Volume: 19
Pages: 6563 - 6568
DOI: 10.1039/C6CP07702A
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: The authors gratefully acknowledge financial support from NSFC (No. 21303054), and the Fundamental Research Funds for the Central Universities under projects No. 222201414040.
Copyright information: © The Owner Societies 2017. Published in this repository with the kind permission of the publisher.