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      https://www.ias.ac.in/article/fulltext/boms/041/02/0051

    • Keywords

       

      Anatase TiO$_2$; oxygen vacancies; adsorbed energy; Li storage; DFT.

    • Abstract

       

      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.

    • Author Affiliations

       

      H CHEN1 Y H DING1 X Q TANG1 W ZHANG1 J R YIN1 P ZHANG1 Y JIANG1

      1. Institute of Rheology Mechanics, Xiangtan University, Hunan 411105, People’s Republic of China
    • Dates

       
  • Bulletin of Materials Science | News

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