High Rate Transfer Mechanism of Lithium Ions in Lithium-Tin and Lithium-Indium Alloys for Lithium Batteries

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

High Rate Transfer Mechanism of Lithium Ions in Lithium-Tin and Lithium-Indium Alloys for Lithium Batteries

Popis výsledku v původním jazyce

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)

Název v anglickém jazyce

High Rate Transfer Mechanism of Lithium Ions in Lithium-Tin and Lithium-Indium Alloys for Lithium Batteries

Popis výsledku anglicky

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)

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

124

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

24644-24652

Kód UT WoS článku

000598992900011

EID výsledku v databázi Scopus

2-s2.0-85096855248