TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior
2
4
Chemistry
and Biochemistry Department, California State Polytechnic University at Pomona, Pomona, California 91768, United States
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Publication type: Journal Article
Publication date: 2017-07-17
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
Good cyclability is essential for the potential application of cathode materials. We investigated electrochemical properties of Mg in layered intercalation compound from first-principles using TiS3 as a model system. The calculations showed exothermic phase transformation upon intercalation of Mg from the electrolyte: the geometry optimization of the structure containing 0.5 Mg showed the shift of layers accompanied by change of Mg coordination from square pyramidal to trigonal prismatic. Further increase of the Mg content leads to break of the S–S bonds in the disulfide ion and conversion of the TiS3 layers into ribbons. The obtained phase is metastable and can easily and irreversibly decompose to MgS and TiS2. This means that in order to achieve full theoretical capacity of TiS3 this decomposition has to be suppressed. A very low migration barrier of 0.292–0.698 eV (depending on the Mg content) was found in the [010] direction, which is much lower than the value of analogues, such as layered and spinel ...
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Total citations:
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Citations from 2024:
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Arsentev M. et al. TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior // Journal of Physical Chemistry C. 2017. Vol. 121. No. 29. pp. 15509-15515.
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Arsentev M., Missyul A., Petrov A., Hammouri M. TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior // Journal of Physical Chemistry C. 2017. Vol. 121. No. 29. pp. 15509-15515.
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TY - JOUR
DO - 10.1021/acs.jpcc.7b01575
UR - https://doi.org/10.1021/acs.jpcc.7b01575
TI - TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior
T2 - Journal of Physical Chemistry C
AU - Arsentev, Maxim
AU - Missyul, Alexander
AU - Petrov, Andrey
AU - Hammouri, Mahmoud
PY - 2017
DA - 2017/07/17
PB - American Chemical Society (ACS)
SP - 15509-15515
IS - 29
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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BibTex (up to 50 authors)
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@article{2017_Arsentev,
author = {Maxim Arsentev and Alexander Missyul and Andrey Petrov and Mahmoud Hammouri},
title = {TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021/acs.jpcc.7b01575},
number = {29},
pages = {15509--15515},
doi = {10.1021/acs.jpcc.7b01575}
}
Cite this
MLA
Copy
Arsentev, Maxim, et al. “TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior.” Journal of Physical Chemistry C, vol. 121, no. 29, Jul. 2017, pp. 15509-15515. https://doi.org/10.1021/acs.jpcc.7b01575.