Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2–x(PO4)3 (LATP)

Sengul, Mert Y.; Ndayishimiye, Arnaud; Lee, Wonho; Seo, Joo-Hwan; Fan, Zhongming; Shin, Yun Kyung; Gomez, Enrique D.; Randall, Clive A.; van Duin, Adri T.

doi:10.1039/d1cp05360d

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

Journal Article · Thu Jan 20 00:00:00 EST 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d1cp05360d· OSTI ID:1866097

^[1]; Ndayishimiye, Arnaud ^[1];

^[2]; Seo, Joo-Hwan ^[1];

^[1];

^[1]; Gomez, Enrique D. ^[1]; Randall, Clive A. ^[1]; van Duin, Adri T. ^[1]

Pennsylvania State Univ., University Park, PA (United States)
Pennsylvania State Univ., University Park, PA (United States); Kumoh National Institute of Technology, Gumi-si, Gyeongbuk (Republic of Korea)

Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. Here, 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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Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)

Grant/Contract Number:: SC0019285; FA9550-16-1-0429; DMR-1842922; AR0000766; Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials

OSTI ID:: 1866097

Alternate ID(s):: OSTI ID: 1843518

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 24, Issue 7; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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