Impact of Mg-Doping Site Control in the Performance of Li4Ti5O12 Li-Ion Battery Anode: First-Principles Predictions and Experimental Verifications
- Authors
- Cho, Haneol; Son, Hyunsu; Kim, Donghun; Lee, Minho; Boateng, Samuel; Han, HyukSu; Kim, Kang Min; Kim, Seungchul; Choi, Heechae; Song, Taeseup; Lee, Kyu Hwan
- Issue Date
- 2017-07-20
- Publisher
- American Chemical Society
- Citation
- The Journal of Physical Chemistry C, v.121, no.28, pp.14994 - 15001
- Abstract
- Li4Ti5O12 (LTO) has attracted tremendous attention as a stationary Li-ion battery anode material due to its excellent stability. However, the poor rate capability caused by the low electrical conductivity limits its practical use. Previously, Mg-doping in LTO has been used to improve the electrical conductivity and electrochemical properties, but the Mg-doped LTO system generally exhibits large anomalies in the electrical properties and capacities, which limits the reliable mass-production of engineered LTO. In this study, on the basis of first-principles calculations and related experiments, we systematically study the effects of charge-compensating point defects of the Mg-doped LTO on the electrical properties. A combination of first-principles calculations with thermodynamic modeling shows that high-temperature annealing under reducing conditions could effectively alter the Mg-doping site from a Ti4+ to Li+ site and increase the electrical conductivity significantly due to reduced electron effective mass and increased carrier concentration. Mg-doped LTO annealed under reducing condition exhibits a significantly improved rate compared capability with that of LTO annealed under air condition. The theoretical-analysis-associated experimental results provide more general design guidelines for the preparation of doped LTO with the promise of further improvements in performance.
- Keywords
- DOPED LI4TI5O12; ELECTROCHEMICAL PERFORMANCE; COMPUTATIONAL PREDICTIONS; LITHIUM BATTERIES; DIFFUSION; INSERTION; DEFECTS; STORAGE; CARBON; DOPED LI4TI5O12; ELECTROCHEMICAL PERFORMANCE; COMPUTATIONAL PREDICTIONS; LITHIUM BATTERIES; DIFFUSION; INSERTION; DEFECTS; STORAGE; CARBON
- ISSN
- 1932-7447
- URI
- https://pubs.kist.re.kr/handle/201004/122514
- DOI
- 10.1021/acs.jpcc.7b01475
- Appears in Collections:
- KIST Article > 2017
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