Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies

Yu F. Zhukovskii; E. A. Kotomin; P. Balaya; J. Maier

doi:10.1016/j.solidstatesciences.2007.12.030

Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li₂O: Comparison of DFT calculations and experimental studies

Yu F. Zhukovskii^*
, E. A. Kotomin
, P. Balaya
, J. Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia
Max Planck Institute for Solid State Research
National University of Singapore

Research output: Contribution to journal › Article › peer-review

84 Citations (Scopus)

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.

Original language	English
Pages (from-to)	491-495
Number of pages	5
Journal	Solid State Sciences
Volume	10
Issue number	4
DOIs	https://doi.org/10.1016/j.solidstatesciences.2007.12.030
Publication status	Published - Apr 2008

Keywords

Ab initio calculations
Interfacial Li storage
Me/LiX nanocomposites

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10.1016/j.solidstatesciences.2007.12.030

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title = "Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies",

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.",

keywords = "Ab initio calculations, Interfacial Li storage, Me/LiX nanocomposites",

author = "Zhukovskii, \{Yu F.\} and Kotomin, \{E. A.\} and P. Balaya and J. Maier",

year = "2008",

month = apr,

doi = "10.1016/j.solidstatesciences.2007.12.030",

language = "English",

volume = "10",

pages = "491--495",

journal = "Solid State Sciences",

issn = "1293-2558",

publisher = "Elsevier Masson s.r.l.",

number = "4",

}

TY - JOUR

T1 - Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O

T2 - Comparison of DFT calculations and experimental studies

AU - Zhukovskii, Yu F.

AU - Kotomin, E. A.

AU - Balaya, P.

AU - Maier, J.

PY - 2008/4

Y1 - 2008/4

N2 - 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.

AB - 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.

KW - Ab initio calculations

KW - Interfacial Li storage

KW - Me/LiX nanocomposites

UR - https://www.scopus.com/pages/publications/42749096946

U2 - 10.1016/j.solidstatesciences.2007.12.030

DO - 10.1016/j.solidstatesciences.2007.12.030

M3 - Article

AN - SCOPUS:42749096946

SN - 1293-2558

VL - 10

SP - 491

EP - 495

JO - Solid State Sciences

JF - Solid State Sciences

IS - 4

ER -

Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li₂O: Comparison of DFT calculations and experimental studies

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Keywords

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