Issue 44, 2015

Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries

Abstract

Using density functional theory calculations, we determine the band structure and DOS of graphene and silicene supercell models. We also study the adsorption mechanism of Li metal atoms and Li-ions onto free-standing silicene (buckled, θ = 101.7°) and compare the results with those of graphene. In contrast to graphene, interactions between Li metal atoms and Li-ions with the silicene surface are quite strong due to its highly reactive buckled hexagonal structure. As a consequence of structural properties the adsorption height, the most stable adsorption site and energy barrier against Li diffusion are also discussed here to outline the prospects of using silicene in electronic devices such as Li ion batteries (LiBs), hydrogen storage and molecular machines. However, in most LiBs, graphene layers are used as anode electrodes. Here, it is shown that graphene has very limited Li storage capacity and low surface area than silicene. As our models are in good agreement with previous predictions, this finding presents a possible avenue for creating better anode materials that can replace graphene for higher capacity and better cycling performance of LiBs.

Graphical abstract: Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries

Article information

Article type
Paper
Submitted
06 Aug 2015
Accepted
04 Oct 2015
First published
07 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 29689-29696

Author version available

Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries

S. M. Seyed-Talebi, I. Kazeminezhad and J. Beheshtian, Phys. Chem. Chem. Phys., 2015, 17, 29689 DOI: 10.1039/C5CP04666A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements