Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2−x(PO4)3 (LATP). Issue 7 (3rd February 2022)

• Record Type: Journal Article
• 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.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 7(2022)
• Page Start: 4125
• Page End: 4130
• Publication Date: 2022-02-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp05360d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The surface dissolution at the LATP aqueous interface is a sequentially dynamic process starting with phosphate dissolution destabilizing the NASICON structure and continues with a titanium-rich secondary phase formation. 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+ x Al x Ti2− 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.