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 46, 2023
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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