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Synergistic enhancement of lithium-sulfur battery performance via edge-engineered MoS2/graphene heterostructures: Insights from first principles calculations

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autorschaft

  • Maryam Abbasi
  • Donna Rashidi
  • Ebrahim Nadimi
  • Irmgard Frank

Externe Organisationen

  • K.N. Toosi University of Technology (KNTU)

Details

OriginalspracheEnglisch
Aufsatznummer163597
FachzeitschriftApplied surface science
Jahrgang707
Frühes Online-Datum22 Mai 2025
PublikationsstatusElektronisch veröffentlicht (E-Pub) - 22 Mai 2025

Abstract

Lithium-sulfur batteries are promising for energy storage applications due to their high energy density and low cost. However, their practical application is hindered by the shuttle effect and sluggish reaction kinetics during the discharge process, causing capacity loss and reduced efficiency. This study investigates the heterostructure of two-dimensional molybdenum disulfide (MoS2) and graphene as a cathode-host. We explore the role of MoS2 edges, which offer active sites for polysulfide adsorption and conversion. Incorporating graphene significantly increases the electrical conductivity of the MoS2 structure, facilitating better charge transport. We examined the synergistic effects of edge-MoS2 and graphene on lithium-sulfur battery performance, focusing on more stable zigzag MoS2 edges. Using density functional theory, we analyze the adsorption energies of lithium polysulfides (LiPS), their conversion reactions, and Li2S decomposition on different edge-MoS2/graphene structures. Our findings reveal that the S-edge of MoS2 provides higher adsorption energies as verified by the Integrated Crystal-Orbital-Hamilton-Population values and reduces the conversion energy of LiPS, leading to the mitigation of the shuttle effect and enhancing the catalytic properties of the cathode-host. The S-edge structure also shows superior properties for charging process, by reducing the energy barrier for Li2S dissociation compared to the basal plane of pure and doped MoS2.

ASJC Scopus Sachgebiete

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Synergistic enhancement of lithium-sulfur battery performance via edge-engineered MoS2/graphene heterostructures: Insights from first principles calculations. / Abbasi, Maryam; Rashidi, Donna; Nadimi, Ebrahim et al.
in: Applied surface science, Jahrgang 707, 163597, 30.10.2025.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

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T2 - Insights from first principles calculations

AU - Abbasi, Maryam

AU - Rashidi, Donna

AU - Nadimi, Ebrahim

AU - Frank, Irmgard

N1 - Publisher Copyright: © 2025 Elsevier B.V.

PY - 2025/5/22

Y1 - 2025/5/22

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KW - Conversion energy

KW - Density functional theory (DFT)

KW - Dissociation energy

KW - Electrochemical performance

KW - Graphene

KW - Lithium polysulfides

KW - Lithium-sulfur battery

KW - MoS edge

KW - Nudged elastic band (NEB)

KW - Shuttle effect

KW - Two-dimensional molybdenum disulfide

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