TY - JOUR
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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U2 - 10.1021/acs.jpcc.7b02412
DO - 10.1021/acs.jpcc.7b02412
M3 - Article
AN - SCOPUS:85025462589
VL - 121
SP - 15002
EP - 15007
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 28
ER -