Theoretical Investigation of 2D Layered Materials as Protective Films for Lithium and Sodium Metal Anodes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F17%3A10237797" target="_blank" >RIV/61989100:27740/17:10237797 - isvavai.cz</a>

Výsledek na webu

<a href="http://onlinelibrary.wiley.com/wol1/doi/10.1002/aenm.201602528/full" target="_blank" >http://onlinelibrary.wiley.com/wol1/doi/10.1002/aenm.201602528/full</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/aenm.201602528" target="_blank" >10.1002/aenm.201602528</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Investigation of 2D Layered Materials as Protective Films for Lithium and Sodium Metal Anodes

Popis výsledku v původním jazyce

Rechargeable batteries based on lithium (sodium) metal anodes have been attracting increasing attention due to their high capacity and energy density, but the implementation of lithium (sodium) metal anode still faces many challenges, such as low Coulombic efficiency and dendrites growth. Layered materials have been used experimentally as protective films (PFs) to address these issues. In this work, the authors explore using first-principles computations the key factors that determine the properties and feasibility of various 2D layered PFs, including the defect pattern, crystalline structure, bond length, and metal proximity effect, and perform the simulations on both aspects of Li+ (Na+) ion diffusion property and mechanical stability. It is found that the introduction of defect, the increase in bond length, and the proximity effect by metal can accelerate the transfer of Li+ (Na+) ion and improve the ionic conductivity, but all of them make negative influences on the stiffness of materials against the suppression of dendrite growth and weaken both critical strains and critical stress. The results provide new insight into the interaction mechanism between Li+ (Na+) ions and PF materials at the atomic level and shed light onto exploring a variety of layered PF materials in metal anode battery systems.

Název v anglickém jazyce

Theoretical Investigation of 2D Layered Materials as Protective Films for Lithium and Sodium Metal Anodes

Popis výsledku anglicky

Rechargeable batteries based on lithium (sodium) metal anodes have been attracting increasing attention due to their high capacity and energy density, but the implementation of lithium (sodium) metal anode still faces many challenges, such as low Coulombic efficiency and dendrites growth. Layered materials have been used experimentally as protective films (PFs) to address these issues. In this work, the authors explore using first-principles computations the key factors that determine the properties and feasibility of various 2D layered PFs, including the defect pattern, crystalline structure, bond length, and metal proximity effect, and perform the simulations on both aspects of Li+ (Na+) ion diffusion property and mechanical stability. It is found that the introduction of defect, the increase in bond length, and the proximity effect by metal can accelerate the transfer of Li+ (Na+) ion and improve the ionic conductivity, but all of them make negative influences on the stiffness of materials against the suppression of dendrite growth and weaken both critical strains and critical stress. The results provide new insight into the interaction mechanism between Li+ (Na+) ions and PF materials at the atomic level and shed light onto exploring a variety of layered PF materials in metal anode battery systems.

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

<a href="/cs/project/LM2015070" target="_blank" >LM2015070: IT4Innovations národní superpočítačové centrum</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Advanced Energy Materials

ISSN

1614-6832

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000404751700010

EID výsledku v databázi Scopus

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