First-principles calculations to investigate the impact of fluorine doping on electrochemical properties of Li-rich Li 2 MnO 3 layered cathode materials
Li-rich layered oxides are promising candidates for high-capacity Li-ion battery cathode materials. In this study, we employ first-principles calculations to investigate the effect of F doping on Li-rich Li MnO layered cathode materials. Our findings reveal that both Li MnO and Li MnO F exhibit sign...
Saved in:
Published in | RSC advances Vol. 14; no. 36; p. 26516 |
---|---|
Main Authors | , , , , , , , , , |
Format | Journal Article |
Language | English |
Published |
England
16.08.2024
|
Online Access | Get full text |
Cover
Loading…
Summary: | Li-rich layered oxides are promising candidates for high-capacity Li-ion battery cathode materials. In this study, we employ first-principles calculations to investigate the effect of F doping on Li-rich Li
MnO
layered cathode materials. Our findings reveal that both Li
MnO
and Li
MnO
F
exhibit significant volume changes (greater than 10%) during deep delithiation, which could hinder the cycling of more Li ions from these two materials. For Li
MnO
, it is observed that oxygen ions lose electrons to compensate for charge during the delithiation process, leading to a relatively high voltage plateau. After F doping, oxidation occurs in both the cationic (Mn) and anionic (O) components, resulting in a lower voltage plateau at the beginning of the charge, which can be attributed to the oxidation of Mn
to Mn
. Additionally, F doping can somewhat suppress the release of oxygen in Li
MnO
, improving the stability of anionic oxidation. However, the increase of the activation barriers for Li diffusion can be observed after F doping, due to stronger electrostatic interactions between F
and Li
, which adversely affects the cycling kinetics of Li
MnO
F
. This study enhances our understanding of the impact of F doping in Li
MnO
based on theoretical calculations. |
---|---|
ISSN: | 2046-2069 |