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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS（2022）

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摘要

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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关键词

aqueous dissolution dynamics,atomistic level,nasicon-type

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