期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 25, 期 38, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/38/382204
关键词
-
资金
- 'Bundesministerium fur Bildung und Forschung' (BMBF)
Using density functional theory, we investigate Li intercalation into Sn and find a strong phase-sensitivity in the energy barriers. The rate determining steps of this process are bulk diffusion and surface penetration in alpha-Sn and beta-Sn, respectively. Although the energy barrier for bulk diffusion is lower in beta-Sn, the energy barrier for surface intercalation is much higher in beta-Sn than in alpha-Sn. Our calculations suggest that Li intercalation into alpha-Sn nanoparticles is kinetically more favorable than beta-Sn nanoparticles.
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