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Study on Lithium Insertion in Lepidocrocite and λ ‐MnO 2 Type TiO 2 : A First‐Principles Prediction
Author(s) -
Liu Yahui,
Wu Jingyi,
Zhao Wei,
Chu Jinglong,
Qi Tao
Publication year - 2013
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201300380
Subject(s) - lepidocrocite , chemistry , lithium (medication) , ion , anode , type (biology) , density functional theory , inorganic chemistry , computational chemistry , electrode , goethite , medicine , ecology , organic chemistry , adsorption , biology , endocrinology
TiO 2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and λ ‐MnO 2 type TiO 2 , were investigated by density functional theory (DFT). The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li + ions. Our calculated data indicate the calculated voltage of λ ‐MnO 2 type TiO 2 is higher than that of lepidocrocite type TiO 2 . The Li + ion migration energy barrier of lepidocrocite type TiO 2 along the [1 0 0] direction (0.45 eV) is lower than that of along the [1 1 0] direction (0.57 eV). The energy barriers of λ ‐MnO 2 type TiO 2 to move a Li + ion among the adjacent embedded sites ( 16c or 8a sites) is 0.68 eV.