Abstract
Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets was stimulated by density functional theory (DFT). The lattice parameters, adsorbed energy and energy barriers of TiO2 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 TiO2. The theoretical capacity was enhanced by an extra Li atom storaged at the oxygen vacancies.
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Chen, H., Ding, Y. H., Tang, X. Q., Zhang, W., Yin, J. R., Zhang, P., & Jiang, Y. (2018). Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: A first principles study. Bulletin of Materials Science, 41(2). https://doi.org/10.1007/s12034-018-1571-9
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