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Hydroxyl Defects in LiFePO~4~ Cathode Material: DFT+ U and an Experimental Study by Dmitry A. Aksyonov; Irina Varlamova; Ivan A. Trussov; Aleksandra A. Savina; Anatoliy Senyshyn; Keith J. Stevenson; Artem M. Abakumov; Andriy Zhugayevych; Stanislav S. Fedotov is a Chemistry article available to read on EtoBox.
What is Hydroxyl Defects in LiFePO~4~ Cathode Material: DFT+ U and an Experimental Study about?
Lithium iron phosphate, LiFePO 4 , a widely used cathode material in commercial Li-ion batteries, unveils a complex defect structure, which is still being deciphered. Using a combined computational and experimental approach comprising density functional theory (DFT)+U and molecular dynamics calculations and X-ray and neutron diffraction, we provide a comprehensive characterization of various OH point defects in LiFePO 4 , including their formation, dynamics, and localization in the interstitial space and at Li, Fe, and P sites. It is demonstrated that one, two, and four (five) OH groups can effectively stabilize Li, Fe, and P vacancies, respectively. The presence of D (H) at both Li and P sites for hydrothermally synthesized deuterium-enriched LiFePO 4 is confirmed by joint X-ray and neutron powder diffraction structure refinement at 5 K that also reveals a strong deficiency of P of 6%. The P occupancy decrease is explained by the formation of hydrogarnet-like P/4H and P/5H defects, which have the lowest formation energies among all considered OH defects. Molecular dynamics simulation shows a rich structural diversity of these defects, with OH groups pointing both inside and outsid
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It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Dmitry A. Aksyonov; Irina Varlamova; Ivan A. Trussov; Aleksandra A. Savina; Anatoliy Senyshyn; Keith J. Stevenson; Artem M. Abakumov; Andriy Zhugayevych; Stanislav S. Fedotov
- Publisher
- American Chemical Society (ACS)
- Published
- 2021
- Language
- EN
- Field
- Chemistry (Physical Sciences)