Please use this identifier to cite or link to this item:
|Title:||Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies|
|Keywords:||Ab initio calculations|
Interfacial Li storage
|Citation:||Zhukovskii, Yu.F., Kotomin, E.A., Balaya, P., Maier, J. (2008-04). Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies. Solid State Sciences 10 (4) : 491-495. ScholarBank@NUS Repository. https://doi.org/10.1016/j.solidstatesciences.2007.12.030|
|Abstract:||Me/LiX nanocomposites (Me - transition metal and X = F or O) exhibit extra lithium storage, with pseudo-capacitive behavior and high-rate performance. While LiX surface layers or the interfacial core serves as hosts for extra Li, atoms of contacting transition metal serve as electron sinks, depending on Me electronegativity. To verify the mechanism, we have performed comparative DFT-LCAO calculations on the polar Ti|Li|Li2O(111) and non-polar Cu|Li|LiF(001) interfaces with extra Li atoms inserted inside both 2D interfaces, gradually changing their concentration. Theoretical calculations confirm validity of this interfacial model for explanation of the extra storage capacity at low potentials. The diffusion barrier for extra Li atom along the Me/LiX interface is markedly smaller than the Li penetration barrier into the bulk. © 2007 Elsevier Masson SAS. All rights reserved.|
|Source Title:||Solid State Sciences|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Dec 10, 2018
WEB OF SCIENCETM
checked on Nov 26, 2018
checked on Dec 15, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.