Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+: X Alx Ti2- x (PO4)3(LATP)

Mert Y. Sengul; Arnaud Ndayishimiye; Wonho Lee; Joo Hwan Seo; Zhongming Fan; Yun Kyung Shin; Enrique D. Gomez; Clive A. Randall; Adri C.T. Van Duin

doi:10.1039/d1cp05360d

Atomistic level aqueous dissolution dynamics of NASICON-Type Li_{1+: X}Al_xTi_{2- x}(PO₄)₃(LATP)

Mert Y. Sengul, Arnaud Ndayishimiye, Wonho Lee, Joo Hwan Seo, Zhongming Fan, Yun Kyung Shin, Enrique D. Gomez, Clive A. Randall, Adri C.T. Van Duin

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

4 Scopus citations

Abstract

Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. We combined ReaxFF and experiments to investigate the dissolution at the Li1+xAlxTi2-x(PO4)3-water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.

Original language	English (US)
Pages (from-to)	4125-4130
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	24
Issue number	7
DOIs	https://doi.org/10.1039/d1cp05360d
State	Published - Feb 2022

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d1cp05360d

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title = "Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+: X Alx Ti2- x (PO4)3(LATP)",

abstract = "Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. We combined ReaxFF and experiments to investigate the dissolution at the Li1+xAlxTi2-x(PO4)3-water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.",

author = "Sengul, {Mert Y.} and Arnaud Ndayishimiye and Wonho Lee and Seo, {Joo Hwan} and Zhongming Fan and Shin, {Yun Kyung} and Gomez, {Enrique D.} and Randall, {Clive A.} and {Van Duin}, {Adri C.T.}",

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year = "2022",

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doi = "10.1039/d1cp05360d",

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AU - Sengul, Mert Y.

AU - Ndayishimiye, Arnaud

AU - Lee, Wonho

AU - Seo, Joo Hwan

AU - Fan, Zhongming

AU - Shin, Yun Kyung

AU - Gomez, Enrique D.

AU - Randall, Clive A.

AU - Van Duin, Adri C.T.

PY - 2022/2

Y1 - 2022/2

N2 - Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. We combined ReaxFF and experiments to investigate the dissolution at the Li1+xAlxTi2-x(PO4)3-water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.

AB - Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. We combined ReaxFF and experiments to investigate the dissolution at the Li1+xAlxTi2-x(PO4)3-water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.

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IS - 7

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Atomistic level aqueous dissolution dynamics of NASICON-Type Li_{1+: X}Al_xTi_{2- x}(PO₄)₃(LATP)

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