文献类型：期刊文献

英文题名：Strain enhanced lithium adsorption and diffusion on silicene

作者：Wang, Xiao[1];Luo, Youhua[1];Yan, Ting[2];Cao, Wei[3];Zhang, Meng[1]

机构：[1]East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[2]Wuhan Museum Sci & Technol, Wuhan 430063, Peoples R China;[3]Nano & Mol Syst Res Unit, POB 3000, FIN-90014 Oulu, Finland

年份：2017

卷号：19

期号：9

起止页码：6563

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000396031200025)】；

基金：The authors gratefully acknowledge financial support from NSFC (No. 21303054), and the Fundamental Research Funds for the Central Universities under projects No. 222201414040. All the computation simulation was undertaken with the resources provided from the High Performance Computing Center of East China University of Science and Technology.

语种：英文

摘要：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.