On the basis of DFT calculations, Li-ion migration was analyzed for LiBH4, LiNH2, Li2NH, Li2BH4NH2, Li4BH4(NH2)(3)and Li-5(BH4)(3)NH 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.

Combined {DFT} and geometrical{ extendash}topological analysis of Li-ion conductivity in complex hydrides / V. Gulino, A. Wolczyk, A.A. Golov, R.A. Eremin, M. Palumbo, C. Nervi, V.A. Blatov, D.M. Proserpio, M. Baricco. - In: INORGANIC CHEMISTRY FRONTIERS. - ISSN 2052-1553. - 7:17(2020 Sep 07), pp. 3115-3125. [10.1039/d0qi00577k]

Combined {DFT} and geometrical{ extendash}topological analysis of Li-ion conductivity in complex hydrides

D.M. Proserpio
Penultimo
;
2020

Abstract

On the basis of DFT calculations, Li-ion migration was analyzed for LiBH4, LiNH2, Li2NH, Li2BH4NH2, Li4BH4(NH2)(3)and Li-5(BH4)(3)NH 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.
SOLID-STATE NMR; ENERGY; DECOMPOSITION; CONDUCTORS; MECHANISM; DIFFUSION; HYDROGEN
Settore CHIM/03 - Chimica Generale e Inorganica
7-set-2020
17-lug-2020
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/761074
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