Revealing sodium storage mechanism in lithium titanium phosphate: Combined experimental and theoretical study

Natalia Voronina; Jae Hyeon Jo; Ji Ung Choi; Aishuak Konarov; Jongsoon Kim; Seung Taek Myung

doi:10.1016/j.jpowsour.2020.227976

Revealing sodium storage mechanism in lithium titanium phosphate: Combined experimental and theoretical study

Natalia Voronina, Jae Hyeon Jo, Ji Ung Choi, Aishuak Konarov, Jongsoon Kim, Seung Taek Myung

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

We investigate a LiTi₂(PO₄)₃–carbon composite (LTP-C) with a sodium superionic conductor (NASICON)-type structure as a potential electrode material for sodium storage. Operando X-ray diffraction and ex situ X-ray absorption spectroscopic analyses reveal that repetitive electrochemical reduction (discharge) and oxidation (charge) between 1.2 and 3.1 V results in a two-phase redox process associated with the Ti⁴⁺/³⁺ redox couple. The rearrangement of the alkali sites during discharge/charge is investigated using first-principles calculations and Rietveld refinement. Using first-principles calculations, we verify the possibility of ion exchange from Li⁺ to Na⁺ in LiTi₂(PO₄)₃ in Na cells as well as various theoretical electrochemical properties of LiNa₂Ti₂(PO₄)₃ and Na₃Ti₂(PO₄)₃. Notably, the sodiated LTP-C exhibits a stable cycle life for over 300 cycles at 0.5C and for over 1000 cycles at 5C with capacity retention of 99% and 94%, respectively.

Original language	English
Article number	227976
Journal	Journal of Power Sources
Volume	455
DOIs	https://doi.org/10.1016/j.jpowsour.2020.227976
Publication status	Published - Apr 15 2020
Externally published	Yes

Keywords

First-principles calculations
Insertion
Ion exchange
Lithium titanium phosphate
Sodium-ion batteries

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Energy Engineering and Power Technology
Physical and Theoretical Chemistry
Electrical and Electronic Engineering

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@article{87af234972ac425a937245b14c2916be,

title = "Revealing sodium storage mechanism in lithium titanium phosphate: Combined experimental and theoretical study",

abstract = "We investigate a LiTi2(PO4)3–carbon composite (LTP-C) with a sodium superionic conductor (NASICON)-type structure as a potential electrode material for sodium storage. Operando X-ray diffraction and ex situ X-ray absorption spectroscopic analyses reveal that repetitive electrochemical reduction (discharge) and oxidation (charge) between 1.2 and 3.1 V results in a two-phase redox process associated with the Ti4+/3+ redox couple. The rearrangement of the alkali sites during discharge/charge is investigated using first-principles calculations and Rietveld refinement. Using first-principles calculations, we verify the possibility of ion exchange from Li+ to Na+ in LiTi2(PO4)3 in Na cells as well as various theoretical electrochemical properties of LiNa2Ti2(PO4)3 and Na3Ti2(PO4)3. Notably, the sodiated LTP-C exhibits a stable cycle life for over 300 cycles at 0.5C and for over 1000 cycles at 5C with capacity retention of 99% and 94%, respectively.",

keywords = "First-principles calculations, Insertion, Ion exchange, Lithium titanium phosphate, Sodium-ion batteries",

author = "Natalia Voronina and Jo, {Jae Hyeon} and Choi, {Ji Ung} and Aishuak Konarov and Jongsoon Kim and Myung, {Seung Taek}",

year = "2020",

month = apr,

day = "15",

doi = "10.1016/j.jpowsour.2020.227976",

language = "English",

volume = "455",

journal = "Journal of Power Sources",

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TY - JOUR

T1 - Revealing sodium storage mechanism in lithium titanium phosphate

T2 - Combined experimental and theoretical study

AU - Voronina, Natalia

AU - Jo, Jae Hyeon

AU - Choi, Ji Ung

AU - Konarov, Aishuak

AU - Kim, Jongsoon

AU - Myung, Seung Taek

PY - 2020/4/15

Y1 - 2020/4/15

N2 - We investigate a LiTi2(PO4)3–carbon composite (LTP-C) with a sodium superionic conductor (NASICON)-type structure as a potential electrode material for sodium storage. Operando X-ray diffraction and ex situ X-ray absorption spectroscopic analyses reveal that repetitive electrochemical reduction (discharge) and oxidation (charge) between 1.2 and 3.1 V results in a two-phase redox process associated with the Ti4+/3+ redox couple. The rearrangement of the alkali sites during discharge/charge is investigated using first-principles calculations and Rietveld refinement. Using first-principles calculations, we verify the possibility of ion exchange from Li+ to Na+ in LiTi2(PO4)3 in Na cells as well as various theoretical electrochemical properties of LiNa2Ti2(PO4)3 and Na3Ti2(PO4)3. Notably, the sodiated LTP-C exhibits a stable cycle life for over 300 cycles at 0.5C and for over 1000 cycles at 5C with capacity retention of 99% and 94%, respectively.

AB - We investigate a LiTi2(PO4)3–carbon composite (LTP-C) with a sodium superionic conductor (NASICON)-type structure as a potential electrode material for sodium storage. Operando X-ray diffraction and ex situ X-ray absorption spectroscopic analyses reveal that repetitive electrochemical reduction (discharge) and oxidation (charge) between 1.2 and 3.1 V results in a two-phase redox process associated with the Ti4+/3+ redox couple. The rearrangement of the alkali sites during discharge/charge is investigated using first-principles calculations and Rietveld refinement. Using first-principles calculations, we verify the possibility of ion exchange from Li+ to Na+ in LiTi2(PO4)3 in Na cells as well as various theoretical electrochemical properties of LiNa2Ti2(PO4)3 and Na3Ti2(PO4)3. Notably, the sodiated LTP-C exhibits a stable cycle life for over 300 cycles at 0.5C and for over 1000 cycles at 5C with capacity retention of 99% and 94%, respectively.

KW - First-principles calculations

KW - Insertion

KW - Ion exchange

KW - Lithium titanium phosphate

KW - Sodium-ion batteries

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