High Rate Transfer Mechanism of Lithium Ions in Lithium-Tin and Lithium-Indium Alloys for Lithium Batteries
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F20%3A10246139" target="_blank" >RIV/61989100:27740/20:10246139 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07880" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07880</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.0c07880" target="_blank" >10.1021/acs.jpcc.0c07880</a>
Alternative languages
Result language
angličtina
Original language name
High Rate Transfer Mechanism of Lithium Ions in Lithium-Tin and Lithium-Indium Alloys for Lithium Batteries
Original language description
The lithium-tin alloy electrode, as an artificial solid-electrolyte interphase (SEI) material with outstanding electrochemical properties, is promising to realize advanced next-generation lithium batteries. Experimental explorations on Li-Sn alloy have already achieved great success, while theoretical understanding on the mechanism of lithium-ion transport is still lacking. In this work, we carried out first-principles simulations and developed a theoretical methodology to reveal how a lithium ion diffuses in different lithium-tin phases and further elaborated the origin of low diffusion barriers. The simulation results indicate that two kinds of diffusion modes, interstitial and vacancy diffusion, will compete with each other with the increase in lithium concentration. Furthermore, the underlying mechanisms of direct hopping and coordinate process are also different in different Li-Sn/In phases. It is interesting to discover that during the lithiation process of alloy phases, the high-rate transport channel will gradually transform from the interstitial direct-hopping to vacancy mechanism and finally to the interstitial knock-off mechanism. This work provides a thorough theoretical understanding on lithium-ion transportation, further opening up the possibility of synthesizing or modifying SEI materials with enhanced Li conductivity in novel Li-ion battery designs. (C)
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
124
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
24644-24652
UT code for WoS article
000598992900011
EID of the result in the Scopus database
2-s2.0-85096855248