Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques
Publication type: Journal Article
Publication date: 2017-12-15
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
Here we have combined topological analysis, density functional theory (DFT) modeling, operando neutron diffraction, and machine learning algorithms within the comparative analysis of the known widely LiNiO2 (LNO) and LiNi0.8Co0.15Al0.05O2 (NCA) cathode materials. Full configurational spaces of the mentioned materials during delithiation were set using the topological approach starting from the 2 × 2 × 1 supercell (12 formula units in total) of the LNO structure (space group R3m). Several types of the DFT models were applied for the structural relaxation of entries of the LNO configurational space (87 configurations) demonstrating a strong dependence of the results of optimization on the initial structure guess (at the latter delithiation stages) and on the Hubbard correction application (for the whole range of delithiation). Within the computationally easiest model considered for LNO, subsequent modeling of the NCA configurational space (20760 configurations) results in structural changes of the model ce...
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49
Total citations:
49
Citations from 2024:
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(18%)
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Eremin R. et al. Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques // Journal of Physical Chemistry C. 2017. Vol. 121. No. 51. pp. 28293-28305.
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Eremin R., Zolotarev P. N., Ivanshina O. Yu., Bobrikov I. A. Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques // Journal of Physical Chemistry C. 2017. Vol. 121. No. 51. pp. 28293-28305.
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TY - JOUR
DO - 10.1021/acs.jpcc.7b09760
UR - https://doi.org/10.1021/acs.jpcc.7b09760
TI - Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques
T2 - Journal of Physical Chemistry C
AU - Eremin, Roman
AU - Zolotarev, Pavel N.
AU - Ivanshina, Olga Yu
AU - Bobrikov, Ivan A.
PY - 2017
DA - 2017/12/15
PB - American Chemical Society (ACS)
SP - 28293-28305
IS - 51
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2017_Eremin,
author = {Roman Eremin and Pavel N. Zolotarev and Olga Yu Ivanshina and Ivan A. Bobrikov},
title = {Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.jpcc.7b09760},
number = {51},
pages = {28293--28305},
doi = {10.1021/acs.jpcc.7b09760}
}
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Eremin, Roman, et al. “Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques.” Journal of Physical Chemistry C, vol. 121, no. 51, Dec. 2017, pp. 28293-28305. https://doi.org/10.1021/acs.jpcc.7b09760.
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