Effect of oxygen vacancies on Li-storage of anatase $$hbox {TiO}_{2}$$ (001) facets: a first principles study |
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| Authors: | H Chen Y H Ding X Q Tang W Zhang J R Yin P Zhang Y Jiang |
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| Affiliation: | 1.Institute of Rheology Mechanics,Xiangtan University,Hunan,People’s Republic of China |
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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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