期刊
SOLID STATE IONICS
卷 152, 期 -, 页码 189-194出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0167-2738(02)00299-0
关键词
intercalated compound; rutile; anatase; ab-initio computer simulations; Li-rechargeable batteries
Ab initio calculations of lithium intercalation into rutile- and anatase structured titanium dioxide are presented. An analysis of self-ordering at different depths of discharge is performed. The open circuit voltage profile is calculated. It reproduces and explains the characteristic features of experimental discharge curves. (C) 2002 Elsevier Science B.V. All rights reserved.
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