Anatase TiO$_2$; oxygen vacancies; adsorbed energy; Li storage; DFT.
Effect of oxygen vacancies on Li-storage of anatase TiO$_2$ (001) facets was stimulated by density functional theory (DFT). The lattice parameters, adsorbed energy and energy barriers of 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 TiO$_2$. The theoretical capacity was enhanced by an extra Li atom storaged at the oxygen vacancies.
Volume 42 | Issue 1