Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles

Ying Ma; Stephen H. Garofalini

doi:10.1021/acs.jpcc.7b02412

Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF₂ Nanoparticles

Ying Ma, Stephen H. Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The reconversion reaction in an FeF₂ nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li_1-xFe_x/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).

Original language	English
Pages (from-to)	15002-15007
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	28
DOIs	https://doi.org/10.1021/acs.jpcc.7b02412
Publication status	Published - Jul 20 2017

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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@article{308c33e51010443c86ad878cce91520a,

title = "Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles",

abstract = "The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).",

author = "Ying Ma and Garofalini, {Stephen H.}",

note = "Funding Information: This work was supported as a part of the Northeastern Center for Chemical Energy Storage, an Energy Frontier Research Center, funded by the US Department of Energy, Office of Basic Energy Sciences under award contract DE-SC0001294. Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2017",

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doi = "10.1021/acs.jpcc.7b02412",

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T1 - Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles

AU - Ma, Ying

AU - Garofalini, Stephen H.

N1 - Funding Information: This work was supported as a part of the Northeastern Center for Chemical Energy Storage, an Energy Frontier Research Center, funded by the US Department of Energy, Office of Basic Energy Sciences under award contract DE-SC0001294. Publisher Copyright: © 2017 American Chemical Society.

PY - 2017/7/20

Y1 - 2017/7/20

N2 - The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).

AB - The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).

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