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

7 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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T1 - Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+: X Alx Ti2- x (PO4)3(LATP)

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.

UR - https://www.scopus.com/pages/publications/85124794799

UR - https://www.scopus.com/pages/publications/85124794799#tab=citedBy

U2 - 10.1039/d1cp05360d

DO - 10.1039/d1cp05360d

M3 - Article

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AN - SCOPUS:85124794799

SN - 1463-9076

VL - 24

SP - 4125

EP - 4130

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 7

ER -

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

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