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Effect of oxygen vacancies on Li-storage of anatase \(\hbox {TiO}_{2}\) (001) facets: a first principles study

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Abstract

Effect of oxygen vacancies on Li-storage of anatase \(\hbox {TiO}_{2}\) (001) facets was stimulated by density functional theory (DFT). The lattice parameters, adsorbed energy and energy barriers of \(\hbox {TiO}_{2}\) with oxygen vacancies were calculated. High adsorption energy of 5.91 eV for Li atoms indicates that oxygen vacancies have a positive effect on the Li storage of nanostructured anatase \(\hbox {TiO}_{2}\). The theoretical capacity was enhanced by an extra Li atom storaged at the oxygen vacancies.

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Acknowledgements

The financial support from the National Natural Science Foundation of China (No.21376199 and 51002128), Scientific Research Foundation of Hunan Provincial Education Department (No.17A205 and 15B235), and Postgraduate Innovation Foundation of Hunan Province (No.CX2017B308) is greatly acknowledged.

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Authors and Affiliations

  1. Institute of Rheology Mechanics, **angtan University, Hunan, 411105, People’s Republic of China

    H Chen, Y H Ding, X Q Tang, W Zhang, J R Yin, P Zhang & Y Jiang

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  1. H Chen
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  2. Y H Ding
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  3. X Q Tang
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  4. W Zhang
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Correspondence to Y H Ding.

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Chen, H., Ding, Y.H., Tang, X.Q. et al. Effect of oxygen vacancies on Li-storage of anatase \(\hbox {TiO}_{2}\) (001) facets: a first principles study. Bull Mater Sci 41, 51 (2018). https://doi.org/10.1007/s12034-018-1571-9

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