Simulation, DFT calculation, and experimental investigation of graphene nanoplates@MoS2@CoS2 for electrochemically stable Li-S batteries

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F25%3A00385500" target="_blank" >RIV/68407700:21220/25:00385500 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s11581-025-06717-z" target="_blank" >https://doi.org/10.1007/s11581-025-06717-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11581-025-06717-z" target="_blank" >10.1007/s11581-025-06717-z</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Simulation, DFT calculation, and experimental investigation of graphene nanoplates@MoS2@CoS2 for electrochemically stable Li-S batteries

Popis výsledku v původním jazyce

The practical implementation of Li-S batteries is significantly impeded by pronounced shuttle effects and suboptimal active material utilization rates. However, the development of modified interlayers presents a viable solution to these challenges. In this study, a hydrothermal approach was employed to synthesize two-dimensional hydrophilic GNPs@MoS2@CoS2. The resulting GNPs@MoS2@CoS2 features a unique hierarchical architecture that not only improves ion mobility but also enhances cell conductivity and facilitates the trapping of polysulfides. Furthermore, the reduction and oxidation peaks observed in cells utilizing the hydrophilic GNPs@MoS2@CoS2 were more pronounced compared to those with solely hydrophilic GNPs or MoS2@CoS2, indicating superior redox kinetics. The elevated absorption energy associated with GNPs@MoS2@CoS2 ensures an improved lithiation process relative to other configurations. Density functional theory (DFT) calculations reveal that the enhanced mobility of Li ions and the effective adsorption of lithium polysulfide chains within GNPs@MoS2@CoS2 position it as a promising candidate for the development of high-performance Li-S batteries. The conductive CoS2 and stable MoS2 are combined to create an interconnected MoS2@CoS2 composite, featuring an electroactive interface that is developed on a Mo substrate. This composite serves as a high-performance electrode material, exhibiting both electrochemical and mechanical stability. The band gap and density of states of MoS2@CoS2, as determined by density functional theory simulations, suggest an enhancement in electrical conductivity.

Název v anglickém jazyce

Simulation, DFT calculation, and experimental investigation of graphene nanoplates@MoS2@CoS2 for electrochemically stable Li-S batteries

Popis výsledku anglicky

The practical implementation of Li-S batteries is significantly impeded by pronounced shuttle effects and suboptimal active material utilization rates. However, the development of modified interlayers presents a viable solution to these challenges. In this study, a hydrothermal approach was employed to synthesize two-dimensional hydrophilic GNPs@MoS2@CoS2. The resulting GNPs@MoS2@CoS2 features a unique hierarchical architecture that not only improves ion mobility but also enhances cell conductivity and facilitates the trapping of polysulfides. Furthermore, the reduction and oxidation peaks observed in cells utilizing the hydrophilic GNPs@MoS2@CoS2 were more pronounced compared to those with solely hydrophilic GNPs or MoS2@CoS2, indicating superior redox kinetics. The elevated absorption energy associated with GNPs@MoS2@CoS2 ensures an improved lithiation process relative to other configurations. Density functional theory (DFT) calculations reveal that the enhanced mobility of Li ions and the effective adsorption of lithium polysulfide chains within GNPs@MoS2@CoS2 position it as a promising candidate for the development of high-performance Li-S batteries. The conductive CoS2 and stable MoS2 are combined to create an interconnected MoS2@CoS2 composite, featuring an electroactive interface that is developed on a Mo substrate. This composite serves as a high-performance electrode material, exhibiting both electrochemical and mechanical stability. The band gap and density of states of MoS2@CoS2, as determined by density functional theory simulations, suggest an enhancement in electrical conductivity.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20301 - Mechanical engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Ionics

ISSN

0947-7047

e-ISSN

1862-0760

Svazek periodika

31

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

14

Strana od-do

12681-12694

Kód UT WoS článku

001585024800001

EID výsledku v databázi Scopus

2-s2.0-105017769150