Details
| Original language | English |
|---|---|
| Article number | 163597 |
| Journal | Applied surface science |
| Volume | 707 |
| Early online date | 22 May 2025 |
| Publication status | E-pub ahead of print - 22 May 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.
Keywords
- Adsorption energy, Conversion energy, Density functional theory (DFT), Dissociation energy, Electrochemical performance, Graphene, Lithium polysulfides, Lithium-sulfur battery, MoS edge, Nudged elastic band (NEB), Shuttle effect, Two-dimensional molybdenum disulfide
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 707, 163597, 30.10.2025.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Synergistic enhancement of lithium-sulfur battery performance via edge-engineered MoS2/graphene heterostructures
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
N2 - 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.
AB - 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.
KW - Adsorption energy
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
UR - http://www.scopus.com/inward/record.url?scp=105006728320&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2025.163597
DO - 10.1016/j.apsusc.2025.163597
M3 - Article
AN - SCOPUS:105006728320
VL - 707
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 163597
ER -