Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material
Тип публикации: Journal Article
Дата публикации: 2017-04-12
SCImago Q1
WOS Q3
БС1
SJR: 0.82
CiteScore: 5.7
Impact factor: 3.4
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Краткое описание
Layered Li(Ni1–x–yMnxCoy)O2 (NMC) oxides are promising cathode materials capable of addressing some of the challenges associated with next-generation energy storage devices. In particular, improved energy densities, longer cycle-life, and improved safety characteristics with respect to current technologies are needed. However, sufficient knowledge on the atomic-scale processes governing these metrics in working cells is still lacking. Herein, density functional theory (DFT) is employed to predict the stability of several low-index surfaces of Li(Ni1/3Mn1/3Co1/3)O2 (NMC111) as a function of Li and O chemical potentials. Predicted particle shapes are compared with those of single crystal NMCs synthesized under different conditions. The most stable surfaces for stoichiometric NMC111 are predicted to be the nonpolar (104), the polar (012) and (001), and the reconstructed, polar (110) surfaces. Results indicate that intermediate spin Co3+ ions lower the (104) surface energy. Furthermore, it was found that remo...
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Garcia J. C. et al. Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material // Journal of Physical Chemistry C. 2017. Vol. 121. No. 15. pp. 8290-8299.
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Garcia J. C., Bareño J., Yan J., Chen G., Hauser A., Croy J. R., Iddir H. Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material // Journal of Physical Chemistry C. 2017. Vol. 121. No. 15. pp. 8290-8299.
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TY - JOUR
DO - 10.1021/acs.jpcc.7b00896
UR - https://doi.org/10.1021/acs.jpcc.7b00896
TI - Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material
T2 - Journal of Physical Chemistry C
AU - Garcia, Juan C.
AU - Bareño, Javier
AU - Yan, Jianhua
AU - Chen, Guoying
AU - Hauser, Andrew
AU - Croy, Jason R.
AU - Iddir, Hakim
PY - 2017
DA - 2017/04/12
PB - American Chemical Society (ACS)
SP - 8290-8299
IS - 15
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2017_Garcia,
author = {Juan C. Garcia and Javier Bareño and Jianhua Yan and Guoying Chen and Andrew Hauser and Jason R. Croy and Hakim Iddir},
title = {Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/acs.jpcc.7b00896},
number = {15},
pages = {8290--8299},
doi = {10.1021/acs.jpcc.7b00896}
}
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MLA
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Garcia, Juan C., et al. “Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material.” Journal of Physical Chemistry C, vol. 121, no. 15, Apr. 2017, pp. 8290-8299. https://doi.org/10.1021/acs.jpcc.7b00896.
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