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)

Abstract

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.

Authors:

^[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)

Publication Date:: Thu Jan 20 00:00:00 EST 2022

Research Org.:: Univ. of Utah, Salt Lake City, UT (United States)

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

OSTI Identifier:: 1866097

Alternate Identifier(s):: OSTI ID: 1843518

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 24; Journal Issue: 7; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Sengul, Mert Y., Ndayishimiye, Arnaud, Lee, Wonho, Seo, Joo-Hwan, Fan, Zhongming, Shin, Yun Kyung, Gomez, Enrique D., Randall, Clive A., and van Duin, Adri T. Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2–x(PO4)3 (LATP).  United States: N. p., 2022. 
Web.  doi:10.1039/d1cp05360d.

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                    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. Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2–x(PO4)3 (LATP).  United States.  https://doi.org/10.1039/d1cp05360d

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                    Sengul, Mert Y., Ndayishimiye, Arnaud, Lee, Wonho, Seo, Joo-Hwan, Fan, Zhongming, Shin, Yun Kyung, Gomez, Enrique D., Randall, Clive A., and van Duin, Adri T. Thu .  
"Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2–x(PO4)3 (LATP)".  United States.  https://doi.org/10.1039/d1cp05360d.  https://www.osti.gov/servlets/purl/1866097.

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@article{osti_1866097,

  title        = {Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2–x(PO4)3 (LATP)},

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

  abstractNote = {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 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.},

  doi          = {10.1039/d1cp05360d},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 7,

  volume       = 24,

  place        = {United States},

  year         = {Thu Jan 20 00:00:00 EST 2022},

  month        = {Thu Jan 20 00:00:00 EST 2022}

}

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

Abstract

Citation Formats

Origin of fast ion diffusion in super-ionic conductors journal, June 2017

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Cold sintering process of Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 solid electrolyte journal, March 2017

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

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Reaction of NASICON with water
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Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution
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ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations
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Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li _1+x Al _x Ti _2−x (PO ₄ ) ₃ (LATP)
journal, January 2018

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Dissolution nature of the lithium hydroxide by water molecules
journal, August 2005

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journal, September 1993

Synthesis and Properties of NaSICON‐type LATP and LAGP Solid Electrolytes
journal, July 2019

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