Journal
INORGANIC CHEMISTRY FRONTIERS
Volume 7, Issue 17, Pages 3115-3125Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0qi00577k
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Funding
- European Marie Curie Actions under ECOSTORE [607040]
- Russian Science Foundation [19-73-10026]
- Russian Science Foundation [19-73-10026] Funding Source: Russian Science Foundation
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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.
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