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<article-meta><doi>054</doi>
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<article-title>Comparative AB Initio Study of Lithium Storage in Amorphous and Crystalline TiO<sub>2</sub></article-title>
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<author>Fleur Legrain, Oleksandr Malyi and Sergei Manzhos  </author>

<aff>Department of Mechanical Engineering, National University of Singapore, <br/>Block EA #07-08, 9 Engineering Drive 1, 117576  Singapore.</aff>

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<title>ABSTRACT</title>
<p>We present a density functional theory computational study of Li insertion into amorphous (&#945;-)TiO<sub>2</sub> as well as the anatase, rutile, and bronze (B) phases. The computed defect formation energies in the crystalline phases are -1.38, -1.57, and -2.08 eV for anatase, rutile, and (B), respectively, vs. the reference state of <italic>bcc</italic> Li. Insertion sites in &#945;-TiO<sub>2</sub> were identified with a clustering algorithm and further optimized by DFT. There is a distribution of insertion energies in &#945;-TiO<sub>2</sub> ranging from -1.31 to -3.06 eV vs. Li metal. Amorphous TiO<sub>2</sub> is expected therefore to provide higher voltages at low Li concentrations than the crystalline phases. </p>
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