Ab initio phase stability and electronic conductivity of the doped-Li4Ti5O12 anode for Li-ion batteries

Ping chun Tsai, Ralph Nicolai Nasara, Yu chen Shen, Chih chao Liang, You wen Chang, Wen Dung Hsu, Ngoc Thanh Thuy Tran, Shih kang Lin

研究成果: Article同行評審

16 引文 斯高帕斯(Scopus)


The Li4Ti5O12 (LTO) defect spinel is known for its excellent durability of “10,000” cycle counts and high level of safety as an anode material in lithium-ion batteries, but it shows an intrinsic insulating property and poor electrochemical kinetics. Doping is a direct approach to manipulate the electronic conductivity of LTO. However, doping may induce multiple effects influencing the overall electrochemical kinetics, e.g., changing the size of particles and the ionic and electronic conductivities. Here we systematically investigated the phase stability, electronic conductivity, and electrochemical kinetics of M-doped LTO (M = Na, K, Mg, Ca, Sr, Al, and Ga). With both ab initio calculations and experiments, the mechanism of electron transport within LTO is elucidated, the desired type of dopants for improving electronic conductivity of LTO is clarified, and the role of electronic conductivity in the electrochemical kinetics of LTO is revealed. These results provide an in-depth understanding of metal-doped LTO and would help the development of a variety of electrode materials.

頁(從 - 到)196-205
期刊Acta Materialia
出版狀態Published - 2019 八月 15

All Science Journal Classification (ASJC) codes

  • 電子、光磁材料
  • 陶瓷和複合材料
  • 聚合物和塑料
  • 金屬和合金


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