Two-dimensional Janus transition-metal carbide for flexible anode through surface engineering

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10479141" target="_blank" >RIV/00216208:11320/24:10479141 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/24:10255630

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=iFPuvRhx-z" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=iFPuvRhx-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.apsusc.2024.159944" target="_blank" >10.1016/j.apsusc.2024.159944</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Two-dimensional Janus transition-metal carbide for flexible anode through surface engineering

Popis výsledku v původním jazyce

Two-dimensional transition metal carbides (MXenes) have received tremendous attention because of their great promise in flexible energy storage. Although surface engineering plays an important role in regulating the properties of MXenes with the development of synthesis technology, an atomistic design of surface diversity for desired functionalities is generally limited by purely unified surface termination. Herein, the Janus MXenes consisting of different surface terminations are proposed for flexible anodes through first-principles calculations. Taking Ti2CTT&apos; (T, T&apos; = O, F, or OH) as an illustration of Janus MXenes, critical strains, ideal strengths, Li-ion diffusion barriers, equilibrium voltages, and theoretical capacities are determined and used as descriptors to evaluate the properties of flexible anodes. These Janus MXenes exhibit high critical strains and ideal strengths, indicating their mechanical flexibility. The strain-independent Li-ion diffusion barrier of Ti2COF suggests its fast Li-ion transport even suffering from mechanical deformation, endowing its application potential in flexible anodes. These results establish a theoretical framework for the comprehensive evaluation of flexible anode materials, providing a theoretical scheme for designing flexible anode materials.

Název v anglickém jazyce

Two-dimensional Janus transition-metal carbide for flexible anode through surface engineering

Popis výsledku anglicky

Two-dimensional transition metal carbides (MXenes) have received tremendous attention because of their great promise in flexible energy storage. Although surface engineering plays an important role in regulating the properties of MXenes with the development of synthesis technology, an atomistic design of surface diversity for desired functionalities is generally limited by purely unified surface termination. Herein, the Janus MXenes consisting of different surface terminations are proposed for flexible anodes through first-principles calculations. Taking Ti2CTT&apos; (T, T&apos; = O, F, or OH) as an illustration of Janus MXenes, critical strains, ideal strengths, Li-ion diffusion barriers, equilibrium voltages, and theoretical capacities are determined and used as descriptors to evaluate the properties of flexible anodes. These Janus MXenes exhibit high critical strains and ideal strengths, indicating their mechanical flexibility. The strain-independent Li-ion diffusion barrier of Ti2COF suggests its fast Li-ion transport even suffering from mechanical deformation, endowing its application potential in flexible anodes. These results establish a theoretical framework for the comprehensive evaluation of flexible anode materials, providing a theoretical scheme for designing flexible anode materials.

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/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Applied Surface Science

ISSN

0169-4332

e-ISSN

1873-5584

Svazek periodika

659

Číslo periodika v rámci svazku

červen

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

159944

Kód UT WoS článku

001223410700001

EID výsledku v databázi Scopus

2-s2.0-85188546061