Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F18%3A10239999" target="_blank" >RIV/61989100:27740/18:10239999 - isvavai.cz</a>

Výsledek na webu

<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.201804867" target="_blank" >https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.201804867</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adfm.201804867" target="_blank" >10.1002/adfm.201804867</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides

Popis výsledku v původním jazyce

2D transition metal carbides and/or nitrides (MXenes) have attracted enormous attention because of their potential applications in energy storage, catalysis, and others. The control of surface terminations is generally believed to offer the potential preparation approaches to novel MXenes, while an external strain may provide solution to property modification. However, an atomistic understanding on the stabilization of surface complexity and the influence of strain on electrochemical properties of MXenes are scarce yet much demanded. Herein, taking Ti2CTn as a representative MXene, the thermodynamically favorable configurations are explored with a mixture of functional groups under various electrochemical environments. It predicts that five thermodynamically preferable Ti2CTn terminated by O Symbol of the Klingon Empire and F Symbol of the Klingon Empire cofunctionalized groups are discovered, all of which show excellent mechanical flexibility and strength that appear a decreasing trend as increasing F/O ratio. Further investigations on strain-controllable Li-transport of these cofunctionalized Ti2CT2 indicate that a mixture of surface terminations decreases the diffusion barriers, while the uniaxial strain modifies the diffusion pathways of Li atom owing to asymmetrical surface geometry and electronic polarization. These findings provide a view on the modification of properties by controlling surface complexity, demonstrating effective pathways in designing MXenes by electrochemical approach and tuning electrochemical property by strains.

Název v anglickém jazyce

Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides

Popis výsledku anglicky

2D transition metal carbides and/or nitrides (MXenes) have attracted enormous attention because of their potential applications in energy storage, catalysis, and others. The control of surface terminations is generally believed to offer the potential preparation approaches to novel MXenes, while an external strain may provide solution to property modification. However, an atomistic understanding on the stabilization of surface complexity and the influence of strain on electrochemical properties of MXenes are scarce yet much demanded. Herein, taking Ti2CTn as a representative MXene, the thermodynamically favorable configurations are explored with a mixture of functional groups under various electrochemical environments. It predicts that five thermodynamically preferable Ti2CTn terminated by O Symbol of the Klingon Empire and F Symbol of the Klingon Empire cofunctionalized groups are discovered, all of which show excellent mechanical flexibility and strength that appear a decreasing trend as increasing F/O ratio. Further investigations on strain-controllable Li-transport of these cofunctionalized Ti2CT2 indicate that a mixture of surface terminations decreases the diffusion barriers, while the uniaxial strain modifies the diffusion pathways of Li atom owing to asymmetrical surface geometry and electronic polarization. These findings provide a view on the modification of properties by controlling surface complexity, demonstrating effective pathways in designing MXenes by electrochemical approach and tuning electrochemical property by strains.

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

2018

Kód důvěrnosti údajů

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

Název periodika

Advanced Functional Materials

ISSN

1616-301X

e-ISSN

—

Svazek periodika

28

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

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Kód UT WoS článku

000450367700020

EID výsledku v databázi Scopus

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