Atomistic level aqueous dissolution dynamics of NASICON-Type Li 1+ x Al x Ti 2- x (PO 4 ) 3 (LATP)

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 Al Ti (PO ) -water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosph...

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Published in:Physical chemistry chemical physics : PCCP 2022-02, Vol.24 (7), p.4125-4130
Main Authors: Sengul, Mert Y, Ndayishimiye, Arnaud, Lee, Wonho, Seo, Joo-Hwan, Fan, Zhongming, Shin, Yun Kyung, Gomez, Enrique D, Randall, Clive A, van Duin, Adri C T
Format: Article
Language:English
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Summary: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 Al Ti (PO ) -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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp05360d