Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides
Valerio Gulino
1, 2, 3, 4, 5
,
Anna Wolczyk
1, 2, 3, 4, 5
,
Andrey A. Golov
6, 7, 8, 9, 10
,
Roman Eremin
6, 7, 8, 9, 10, 11
,
Mauro Palumbo
1, 2, 3, 4, 5
,
C Nervi
1, 2, 3, 4, 5
,
Vladislav A. Blatov
6, 7, 8, 9, 10, 11
,
Davide M. Proserpio
7, 10, 11, 12, 13, 14, 15
,
Marcello Baricco
1, 2, 3, 4, 5
2
Department of Chemistry and NIS
|
4
I-10125 Torino
5
ITALY
|
7
Samara Center for Theoretical Materials Science
|
9
Samara 443011
|
10
Russia
|
14
Samara 443100
|
15
Dipartimento di Chimica
Publication type: Journal Article
Publication date: 2020-07-21
scimago Q1
wos Q1
SJR: 1.276
CiteScore: 9.9
Impact factor: 6.4
ISSN: 20521545, 20521553
Inorganic Chemistry
Abstract
On the basis of DFT calculations, Li-ion migration was analyzed for LiBH4, LiNH2, Li2NH, Li2BH4NH2, Li4BH4(NH2)3 and Li5(BH4)3NH complex hydrides by means of the nudged elastic band method. In addition, a Voronoi-partition-based method, as implemented in the ToposPro program package, was adopted to determine cavities and channels in the complex hydrides and possible Li-ion migration pathways were computed. Experimental data for the Li-ion conductivity in the six compounds, measured by electrochemical impedance spectroscopy, have been taken from the literature and activation energies have been determined by a statistical analysis. A link between experimental and calculated activation energies has been evidenced, suggesting that topological analysis can provide good hints for the estimation of ion conductivity in complex hydrides.
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Total citations:
19
Citations from 2025:
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(5.26%)
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Gulino V. et al. Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides // Inorganic Chemistry Frontiers. 2020. Vol. 7. No. 17. pp. 3115-3125.
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Gulino V., Wolczyk A., Golov A. A., Eremin R., Palumbo M., Nervi C., Blatov V. A., Proserpio D. M., Baricco M. Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides // Inorganic Chemistry Frontiers. 2020. Vol. 7. No. 17. pp. 3115-3125.
Cite this
RIS
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TY - JOUR
DO - 10.1039/d0qi00577k
UR - https://xlink.rsc.org/?DOI=D0QI00577K
TI - Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides
T2 - Inorganic Chemistry Frontiers
AU - Gulino, Valerio
AU - Wolczyk, Anna
AU - Golov, Andrey A.
AU - Eremin, Roman
AU - Palumbo, Mauro
AU - Nervi, C
AU - Blatov, Vladislav A.
AU - Proserpio, Davide M.
AU - Baricco, Marcello
PY - 2020
DA - 2020/07/21
PB - Royal Society of Chemistry (RSC)
SP - 3115-3125
IS - 17
VL - 7
SN - 2052-1545
SN - 2052-1553
ER -
Cite this
BibTex (up to 50 authors)
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@article{2020_Gulino,
author = {Valerio Gulino and Anna Wolczyk and Andrey A. Golov and Roman Eremin and Mauro Palumbo and C Nervi and Vladislav A. Blatov and Davide M. Proserpio and Marcello Baricco},
title = {Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides},
journal = {Inorganic Chemistry Frontiers},
year = {2020},
volume = {7},
publisher = {Royal Society of Chemistry (RSC)},
month = {jul},
url = {https://xlink.rsc.org/?DOI=D0QI00577K},
number = {17},
pages = {3115--3125},
doi = {10.1039/d0qi00577k}
}
Cite this
MLA
Copy
Gulino, Valerio, et al. “Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides.” Inorganic Chemistry Frontiers, vol. 7, no. 17, Jul. 2020, pp. 3115-3125. https://xlink.rsc.org/?DOI=D0QI00577K.