Journal
CHEMISTRY OF MATERIALS
Volume 17, Issue 20, Pages 5085-5092Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm050999v
Keywords
-
Ask authors/readers for more resources
Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO4. The most favorable intrinsic defect is the Li-Fe anti-site pair in which a Li ion (on the M1 site) and an Fe ion (on the M2 site) are interchanged. This type of anti-site defect or intersite exchange has been observed in olivine silicates. The lowest Li migration energy is found for the pathway along the [010] channel, with a nonlinear, curved trajectory between adjacent Li sites. Trends in dopant substitution energetics of a range of cations with charges varying from +2 to +5 are also examined. Low favorable energies are found only for divalent dopants on the Fe site (such as Mn), which is in accord with experimental work. Our results suggest that, on energetic grounds, LiFePO4 is not tolerant to aliovalent doping (e.g., Al, Ga, Zr, Ti, Nb, Ta) on either Li (M1) or Fe (M2) sites.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available