Rational Design of Highly Stable and Active Single-Atom Modified S-MXene as Cathode Catalysts for Li-S Batteries

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10258137" target="_blank" >RIV/61989100:27740/25:10258137 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10501816

Výsledek na webu

<a href="https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adma.202501523" target="_blank" >https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adma.202501523</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adma.202501523" target="_blank" >10.1002/adma.202501523</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Rational Design of Highly Stable and Active Single-Atom Modified S-MXene as Cathode Catalysts for Li-S Batteries

Popis výsledku v původním jazyce

The practical application of Li-S batteries is hindered by the shuttle effect and sluggish sulfur conversion kinetics. To address these challenges, this work proposes an efficient strategy by introducing single atoms (SAs) into sulfur-functionalized MXenes (S-MXenes) catalysts and evaluate their potential in Li-S batteries through first-principles calculations. Using high-throughput screening of various SA-modified S-MXenes, this work identifies 73 promising candidates that exhibit exceptional thermodynamic and kinetic stability, along with the effective immobilization of polysulfides. Notably, the incorporation of Ni, Cu, or Zn as SAs into S-MXenes results in a significant Gibbs free energy barrier reduction by 51%–75%, outperforming graphene-based catalysts. This reduction arises from SA-induced surface electron density that influences the adsorption energies of intermediates and thereby disrupts the scaling relations between Li₂S₂ and other key intermediates. Further enhancement in catalytic performance is achieved through strain engineering by shifting the d-band center of metal atoms to higher energy levels, increasing the chemical affinity for intermediates. To elucidate the intrinsic adsorption properties of intermediates, this work develops a machine learning model with high accuracy (R2 = 0.88), which underscores the pivotal roles of SA electronegativity and local coordination environment in determining adsorption strength, offering valuable insights for the rational design of catalysts. © 2025 Wiley-VCH GmbH.

Název v anglickém jazyce

Rational Design of Highly Stable and Active Single-Atom Modified S-MXene as Cathode Catalysts for Li-S Batteries

Popis výsledku anglicky

The practical application of Li-S batteries is hindered by the shuttle effect and sluggish sulfur conversion kinetics. To address these challenges, this work proposes an efficient strategy by introducing single atoms (SAs) into sulfur-functionalized MXenes (S-MXenes) catalysts and evaluate their potential in Li-S batteries through first-principles calculations. Using high-throughput screening of various SA-modified S-MXenes, this work identifies 73 promising candidates that exhibit exceptional thermodynamic and kinetic stability, along with the effective immobilization of polysulfides. Notably, the incorporation of Ni, Cu, or Zn as SAs into S-MXenes results in a significant Gibbs free energy barrier reduction by 51%–75%, outperforming graphene-based catalysts. This reduction arises from SA-induced surface electron density that influences the adsorption energies of intermediates and thereby disrupts the scaling relations between Li₂S₂ and other key intermediates. Further enhancement in catalytic performance is achieved through strain engineering by shifting the d-band center of metal atoms to higher energy levels, increasing the chemical affinity for intermediates. To elucidate the intrinsic adsorption properties of intermediates, this work develops a machine learning model with high accuracy (R2 = 0.88), which underscores the pivotal roles of SA electronegativity and local coordination environment in determining adsorption strength, offering valuable insights for the rational design of catalysts. © 2025 Wiley-VCH GmbH.

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

—

Návaznosti

—

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Advanced Materials

ISSN

0935-9648

e-ISSN

—

Svazek periodika

37

Číslo periodika v rámci svazku

28

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

16

Strana od-do

2501523

Kód UT WoS článku

001481720200001

EID výsledku v databázi Scopus

2-s2.0-105004342431