Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2−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

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Atomistic level aqueous dissolution dynamics of NASICON-Type Li_1+xAl_xTi_2−x(PO₄)₃ (LATP)†

Mert Y. Sengul,

‡^a Arnaud Ndayishimiye,‡^b Wonho Lee,

^bc Joo-Hwan Seo,^a Zhongming Fan,

^b Yun Kyung Shin,

^d Enrique D. Gomez,^be Clive A. Randall^ab and Adri C. T. van Duin*^d

Author affiliations

* Corresponding authors

^a Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, USA

^b Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, USA

^c Department of Polymer Science and Engineering, Kumoh National Institute of Technology, Gumi-si, Gyeongbuk, Republic of Korea

^d Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania, USA
E-mail: acv13@psu.edu

^e Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania, USA

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 Li_1+xAl_xTi_2−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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DOI: https://doi.org/10.1039/D1CP05360D
Article type: Communication
Submitted: 23 Nov 2021
Accepted: 18 Jan 2022
First published: 20 Jan 2022

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Phys. Chem. Chem. Phys., 2022,24, 4125-4130

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Atomistic level aqueous dissolution dynamics of NASICON-Type Li_1+xAl_xTi_2−x(PO₄)₃ (LATP)

M. Y. Sengul, A. Ndayishimiye, W. Lee, J. Seo, Z. Fan, Y. K. Shin, E. D. Gomez, C. A. Randall and A. C. T. van Duin, Phys. Chem. Chem. Phys., 2022, 24, 4125 DOI: 10.1039/D1CP05360D

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