Synergistic enhancement of lithium-sulfur battery performance via edge-engineered MoS2/graphene heterostructures: Insights from first principles calculations
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OpenAlex topics: Advanced Battery Materials and Technologies · Advancements in Battery Materials · Advanced battery technologies research
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References (75)
Show source-provided references
1. A critical review of recent progress on lithium ion batteries: challenges, applications, and future prospects10.1016/j.microc.2025.113494 ↗
2. Recent materials development for Li-ion and Li-S battery separators
3. Review on Li‐sulfur battery systems: an integral perspective10.1002/aenm.201500212 ↗
4. Review on high‐loading and high‐energy lithium–sulfur batteries
5. Advances in Li–S batteries10.1039/b925751a ↗
6. The 2021 battery technology roadmap10.1088/1361-6463/abd353 ↗
7. Structural design of lithium–sulfur batteries: from fundamental research to practical application10.1007/s41918-018-0010-3 ↗
8. Recent advances in chemical adsorption and catalytic conversion materials for Li–S batteries10.1016/j.jechem.2019.07.001 ↗
9. A review of recent developments in rechargeable lithium–sulfur batteries10.1039/C6NR04923K ↗
10. Lithium–sulfur batteries: progress and prospects10.1002/adma.201405115 ↗
11. Crystal engineering strategies for advanced electrocatalysts in lithium-sulfur batteries10.1016/j.mattod.2025.02.022 ↗
12. Design principles for heteroatom‐doped nanocarbon to achieve strong anchoring of polysulfides for lithium–sulfur batteries10.1002/smll.201600809 ↗
13. Design rules of heteroatom-doped graphene to achieve high performance lithium–sulfur batteries: both strong anchoring and catalysing based on first principles calculation10.1016/j.jcis.2018.06.036 ↗
14. Strategies to suppress polysulfide dissolution and its effects on lithium–sulfur batteries10.3390/batteries11040139 ↗
15. A.C. Suresh, N. Kottam, S. Hosamane, A review on minimization of polysulfide shuttle effect of lithium–sulfur batteries by using low‐dimensional carbon composite as the sulfur cathode, Energy Technol. 2401451.
16. Cobalt in nitrogen-doped graphene as single-atom catalyst for high-sulfur content lithium–sulfur batteries10.1021/jacs.8b12973 ↗
17. Two-dimensional metal oxide nanosheets for rechargeable batteries10.1016/j.jechem.2017.10.012 ↗
18. Recent development of metal compound applications in lithium–sulphur batteries10.1557/jmr.2017.282 ↗
19. Theoretical investigation on lithium polysulfide adsorption and conversion for high-performance Li–S batteries10.1039/D0NR06732F ↗
20. Catalytic oxidation of Li2S on the surface of metal sulfides for Li− S batteries10.1073/pnas.1615837114 ↗
21. Unravel the catalytic effect of two-dimensional metal sulfides on polysulfide conversions for lithium–sulfur batteries10.1021/acsami.0c09567 ↗
22. Understanding the anchoring effect of two-dimensional layered materials for lithium–sulfur batteries10.1021/acs.nanolett.5b00367 ↗
23. Unveiling the catalytic potential of two-dimensional boron nitride in lithium–sulfur batteries10.1016/j.cej.2023.147518 ↗
24. Unravel the anchoring effect and charge changes of Li2Sn on 2D-TMDs for Li-S batteries: a DFT study10.1016/j.jallcom.2023.173068 ↗
25. First-row transition metal carbide nanosheets as high-performance cathode materials for lithium–sulfur batteries10.1039/D3NR04761J ↗
26. Theoretical investigation of synergistically boosting the anchoring and electrochemical performance of lithiophilic/sulfiphilic transition metal carbides for lithium–sulfur batteries10.1039/D3NR04298G ↗
27. Graphene/MXene fibers-enveloped sulfur cathodes for high-performance Li-S batteries10.1016/j.electacta.2021.137838 ↗
28. Harnessing the unique properties of 2D materials for advanced lithium–sulfur batteries10.1039/C8NH00170G ↗
29. Metal-based electrocatalysts for high-performance lithium-sulfur batteries: a review10.3390/catal10101137 ↗
30. Phosphorus‐doped MoS2 nanosheets supported on carbon cloths as efficient hydrogen‐generation electrocatalysts10.1002/cctc.201701680 ↗
31. Metal-semiconductor 1T/2H-MoS2 by a heteroatom-doping strategy for enhanced electrocatalytic hydrogen evolution10.1016/j.catcom.2021.106325 ↗
32. Dual-cation-doped MoS2 nanosheets accelerating tandem alkaline hydrogen evolution reaction10.1088/1361-6528/ac17c5 ↗
33. Abundant adsorption and catalytic sites of the CoS2/MoS2 heterostructure for enhanced reversible kinetics in polysulfide conversion10.1016/j.jechem.2025.03.050 ↗
34. Synergistic catalysis by heterostructures constructed with transition metals for lithium–sulfur batteries10.1021/acs.energyfuels.5c00572 ↗
35. The impact of oxygen content in O‐doped MoS2 on the kinetics of polysulfide conversion in Li–S batteries10.1002/smll.202312256 ↗
36. Application of MoS2 in the cathode of lithium sulfur batteries10.1039/C9RA09769D ↗
37. Sandwich‐like ultrathin TiS2 nanosheets confined within N, S codoped porous carbon as an effective polysulfide promoter in lithium‐sulfur batteries10.1002/aenm.201901872 ↗
38. Nickel sulfide cathode for stable charge-discharge rates in lithium rechargeable battery10.1016/j.matchemphys.2019.04.024 ↗
39. High electrochemical selectivity of edge versus terrace sites in two-dimensional layered MoS2 materials10.1021/nl503730c ↗
40. Two‐dimensional MoS2 for Li− S batteries: structural design and electronic modulation10.1002/cssc.201902688 ↗
41. Constructing defect-rich MoS2/N-doped carbon nanosheets for catalytic polysulfide conversion in lithium–sulfur batteries10.1021/acssuschemeng.0c03887 ↗
42. PEO-linked MoS2–graphene nanocomposites with 2D polar–nonpolar amphoteric surfaces as sulfur hosts for high-performance Li–S batteries10.1021/acssuschemeng.7b03306 ↗
43. Sulfur film sandwiched between few-layered MoS 2 electrocatalysts and conductive reduced graphene oxide as a robust cathode for advanced lithium–sulfur batteries10.1039/C8TA00222C ↗
44. Three-dimensional MoS2/rGO foams as efficient sulfur hosts for high-performance lithium-sulfur batteries10.1016/j.cej.2018.08.176 ↗
45. Enabling immobilization and conversion of polysulfides through a nitrogen-doped carbon nanotubes/ultrathin MoS 2 nanosheet core–shell architecture for lithium–sulfur batteries10.1039/C9TA03227D ↗
46. MoS2 nanosphere-decorated reduced graphene oxide to promote catalytic activity for high-performance lithium–sulfur batteries10.1021/acs.energyfuels.3c01816 ↗
47. Enhanced lithium-sulfur battery eilectrochemistry via Se-doped MoS2/rGO ultrathin sheets as sulfur hosts10.1016/j.apsusc.2024.161718 ↗
48. Freestanding 1T MoS 2/graphene heterostructures as a highly efficient electrocatalyst for lithium polysulfides in Li–S batteries10.1039/C8EE03252A ↗
49. Battery separators functionalized with edge-rich MoS 2/C hollow microspheres for the uniform deposition of Li 2 S in high-performance lithium–sulfur batteries10.1007/s40820-019-0275-z ↗
50. Polymer-confined growth of perforated MoSe 2 single-crystals on N-doped graphene toward enhanced hydrogen evolution10.1039/C7NR00354D ↗
51. Selenium edge as a selective anchoring site for lithium–sulfur batteries with MoSe2/graphene-based cathodes10.1021/acsami.9b03246 ↗
52. Heterostructures of doped graphene and MoX 2 (X= S and Se) as promising anchoring materials for lithium–sulfur batteries: a first-principles study10.1039/C9NJ02065A ↗
53. A review on theoretical models for lithium–sulfur battery cathodes10.1002/inf2.12304 ↗
54. The SIESTA method for ab initio order-N materials simulation10.1088/0953-8984/14/11/302 ↗
55. Efficient pseudopotentials for plane-wave calculations10.1103/PhysRevB.43.1993 ↗
56. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
57. Van der Waals density functional for general geometries10.1103/PhysRevLett.92.246401 ↗
58. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
59. van der Waals graphene/MoS 2 heterostructures: tuning the electronic properties and Schottky barrier by applying a biaxial strain10.1039/D1MA00806D ↗
60. Graphene adhesion on MoS 2 monolayer: an ab initio study10.1039/c1nr10577a ↗
61. B. Sachs et al., Doping mechanisms in graphene-MoS2 hybrids, Appl. Phys. Lett. 103(25) (2013).10.1063/1.4852615 ↗
62. Optical properties of graphene/MoS2 heterostructure: first principles calculations10.3390/nano8110962 ↗
63. A comparative study of mechanisms of the adsorption of CO 2 confined within graphene-MoS2 nanosheets: a DFT trend study10.1039/C8NA00314A ↗
64. Edge preference and band gap characters of MoS2 and WS2 nanoribbons10.1016/j.susc.2016.06.011 ↗
65. Fundamental insights into the electronic structure of zigzag MoS 2 nanoribbons10.1039/C5CP07096A ↗
66. Recent advances in molybdenum-based materials for lithium-sulfur batteries10.34133/2021/5130420 ↗
67. The oxygen evolution reaction at MoS2 edge sites: the role of a solvent environment in DFT-based molecular simulations10.3390/molecules28135182 ↗
68. Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: a first principles investigation
69. Boosting the anchoring and catalytic capability of MoS 2 for high-loading lithium sulfur batteries10.1039/D0TA05948J ↗
70. Sulfur-functionalized vanadium carbide MXene (V 2 CS 2) as a promising anchoring material for lithium–sulfur batteries10.1039/C9CP03419F ↗
71. Formation of large polysulfide complexes during the lithium-sulfur battery discharge10.1103/PhysRevApplied.2.034004 ↗
72. The crystal orbital Hamilton population (COHP) method as a tool to visualize and analyze chemical bonding in intermetallic compounds10.3390/cryst8050225 ↗
73. First-principles study of sulfur-host materials utilizing single-atom catalysts embedded within g-C3N4
74. Surface/interface structure and chemistry of lithium–sulfur batteries: from density functional theory calculations’ perspective10.1002/aesr.202100007 ↗
75. The “dp orbital hybridization”-guided design of novel two-dimensional MOFs with high anchoring and catalytic capacities in Lithium− Sulfur batteries10.1016/j.jcis.2024.08.184 ↗