NDLI: Self-assembly of core–shell structures driven by low doping limit of Ti in LiCoO<sub>2</sub>: first-principles thermodynamic and experimental investigation

Content Provider	Royal Society of Chemistry (RSC)
Author	Lee, Sun Sook Choi, Sungho Yang, Gene Jaehyoung Lee, Kanghyeon Kim, Yongseon Kim, Subeen
Copyright Year	2017
Abstract	Introducing additives is a general method of performance improvement in materials engineering, but details regarding whether the additive is doped in the host crystal or present as a secondary phase are usually examined from experimental experience, with a systematic theoretical prediction lacking, which sometimes causes controversy on the role of additives. In this study, the dopability of Ti in crystalline LiCoO2 (LCO) is investigated by a first-principles simulation method, and the doping limit is quantitatively calculated. The probability of Ti substitution for Co is examined and related to point-defect formation in LCO as a function of the general experimental variables of temperature and gas-phase partial pressures, enabling practical use of the theoretical model for real experiments. It was found that Ti substitution for Co, accompanied by the formation of a Li vacancy, is the most probable Ti doping form in LCO, but the doping limit is very low and most Ti would segregate into secondary phases. The theoretical prediction showed good agreement with the experimental results. Based on theoretical predictions, particles having LCO cores and Ti-rich shells are obtained from a simple sol–gel route followed by one-step firing without additional surface treatment. The high-voltage cyclability of LCO is greatly improved. The method demonstrated in this study may be a useful tool for screening suitable coating or doping elements for various material systems and provide a guide for designing simple spontaneous coating processes, as in this study.
Starting Page	4104
Ending Page	4113
Page Count	10
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp08114b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Dopant Materials science
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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