从头算
计算化学
从头算量子化学方法
相(物质)
气相
化学
材料科学
物理化学
有机化学
分子
作者
Marina V. Koudriachova
标识
DOI:10.1016/j.cplett.2008.04.024
摘要
A new phase of highly lithiated titania with potential application as an anode in Li-rechargeable batteries is predicted on the basis of ab initio calculations. This phase has a composition LiTiO2 and may be accessed through electrochemical lithiation of ramsdellite-structured TiO2 at the lowest potential reported for titanium dioxide based materials. The potential remains constant over a wide range of Li-concentrations. The new phase is metastable with respect to a tetragonally distorted rock salt structure, which hitherto has been the only known polymorph of LiTiO2.
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