A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo<sub>2</sub>S<sub>3</sub> in liquids

Козлова, М. Н.; Enyashin, Andrey N.; Grayfer, Ekaterina D.; Кузнецов, В. А.; Plyusnin, P. E.; Nebogatikova, N. A.; Зайковский, В. И.; Fedorov, V. E.

doi:10.1039/c7tc01320e

Cited by 16 publications

(2 citation statements)

References 49 publications

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“…The optimized structure of CuInS 2 is shown in Figure a. The CuInS 2 crystal structure belongs to the tetragonal space group I- 42 d , whereas the Mo 2 S 3 crystal structure belongs to the monoclinic space group P 21/ m . , Theoretical calculations, as illustrated in Figure b,c, indicate that CuInS 2 is characterized as a direct bandgap semiconductor with an energy gap of 0.999 eV. The CB of CuInS 2 is predominantly composed of Cu p orbitals, whereas its VB is primarily composed of In d orbitals.…”

Section: Resultsmentioning

confidence: 99%

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Yang,

Jin,

Pan

et al. 2024

ACS Appl. Mater. Interfaces

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The photocatalytic conversion of solar energy to hydrogen is a promising pathway toward clean fuel production, yet it requires advancement to meet industrial-scale demands. This study demonstrates that the interface engineering of heterojunctions is a viable strategy to enhance the photocatalytic performance of CuInS 2 /Mo 2 S 3 . Specifically, CuInS 2 nanoparticles are incorporated into Mo 2 S 3 nanospheres via a wet impregnation technique to form an S-scheme heterojunction. This configuration facilitates directional electron transfer, optimizing electron utilization and fostering efficient photocatalytic processes. The presence of an S-scheme heterojunction in CuInS 2 /Mo 2 S 3 is corroborated by in situ irradiation X-ray photoelectron spectroscopy and density functional theory analyses, which confirm the directional movement of electrons at the interface of heterojunction. Comprehensive characterization of the heterojunction photocatalyst, including phase, structural, and photoelectric property assessments, reveals a significant specific surface area and light absorption capability. These attributes augment the number of active sites available in CuInS 2 /Mo 2 S 3 for proton reduction reactions. This study offers a pragmatic approach for designing metal sulfide-based photocatalysts via strategic interface engineering, potentially advancing the field toward sustainable hydrogen production.

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Section: Resultsmentioning

confidence: 99%

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Yang,

Jin,

Pan

et al. 2024

ACS Appl. Mater. Interfaces

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“…The sulfur deficiency in the thin film deposits might suggest the presence of either Mo 2 S 3 or Chevrel phase Cu x Mo 6 S 8 , since both are sulfur-deficient relative to MoS 2 . However, Mo 2 S 3 has a primitive monoclinic structure with its strongest XRD peak ( 101) at 2θ = 16.3 • , 37,38 while Cu x Mo 6 S 8 has a rhombohedral structure with its strongest XRD peak (101) at 2θ = 13.8 • . 39,40 One possible explanation for the sulfur deficiency in Cu-doped MoS 2 is the presence of small amounts of Mo 2 S 3 or Chevrel phase Cu x Mo 6 S 8 ., particularly in amorphous form.…”

Section: Thin Film Characterization-potentiostatic Deposition For 2 H Atmentioning

confidence: 99%

Electrodeposition of Cu-Doped MoS₂for Charge Storage in Electrochemical Supercapacitors

Falola

Fan

Wiltowski

et al. 2017

J. Electrochem. Soc.

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Cu-doped MoS 2 thin films were prepared by one-step electrodeposition from 10.0 mM (NH 4 ) 2 MoS 4 , 5.0 mM CuSO 4 , 0.10 M KCl and 0.50 M KSCN at pH 6.95, followed by annealing for three hr. at 500 • C in Ar. Cyclic voltammetry in the presence of the SCNcomplexing agent yields a cathodic deposition peak that is slightly anodically shifted (∼90 mV) relative to the cathodic deposition peaks observed for elecrolytes containing only Cu 2+ and only MoS 4 2− . This may provide evidence for the induced co-deposition mechanism, but it is unclear which specific compound is formed. According to RBS and EDX analysis, thin film deposits contain 1-4 atom% Cu and are sulfur-deficient relative to stoichiometric MoS 2 . Cu dopant incorporation reduces the film resistivity by ∼10x relative to undoped MoS 2 . The specific capacitaqnce of Cu-doped MoS 2 was also measured by both cyclic voltammetry (CV) and galvanostatic charge-dischrarge (GCD). For 500 nm thick annealed MoS 2 films, the specific capacitance of Cu-doped films ranges from 2.5-3.5x higher than that of undoped films during 1000 cycles of CV testing in 1.0 M Na 2 SO 4 . Capacitance testing also reveals better capacity retention and high scan rate performance for Cu-doped relative to undoped MoS 2 films.

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Revealing the Flexible 1D Primary and Globular Secondary Structures of Sulfur‐Rich Amorphous Transition Metal Polysulfides

et al. 2019

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Sulfur‐rich transition metal polysulfides MS5 (M=Mo, W) are synthesized by a low‐temperature solution method from corresponding carbonyls M(CO)6 and elemental sulfur. Extensive characterization reveals that all sulfur atoms are assembled into disulfide ligands (S−S) within the structure of the amorphous spherical particles. Their thermodynamic stabilities are estimated for the first time using density functional theory (DFT) calculations, indicating two stable chain models composed either of binuclear [M2S8] or trinuclear [M3S12] fragments linked through S−S units. Molecular dynamics (MD) DFTB simulation proves that the S−S bridges predetermine the supreme flexibility of the polysulfide chains as primary structures of MS5 and their globular secondary arrangements. Interestingly, this type of structural organization is reminiscent of that for classical polymers. Thus, the reasons for MS5 forming exclusively as amorphous phases are uncovered, which may be extended to many other sulfur‐rich polysulfides. The potential of these materials as increased capacity cathodes for lithium‐ion batteries is shown.

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A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo₂S₃ in liquids

Abstract: Bulk Mo2S3 may be dispersed into colloidal nanosheets and assembled into thin films with potential for use in gas sensors.

Cited by 16 publications

References 49 publications

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Electrodeposition of Cu-Doped MoS₂for Charge Storage in Electrochemical Supercapacitors

Revealing the Flexible 1D Primary and Globular Secondary Structures of Sulfur‐Rich Amorphous Transition Metal Polysulfides

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A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo2S3 in liquids

Abstract: Bulk Mo2S3 may be dispersed into colloidal nanosheets and assembled into thin films with potential for use in gas sensors.

Cited by 16 publications

References 49 publications

Directional Electron Transfer in CuInS2/Mo2S3 S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Directional Electron Transfer in CuInS2/Mo2S3 S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Electrodeposition of Cu-Doped MoS2for Charge Storage in Electrochemical Supercapacitors

Revealing the Flexible 1D Primary and Globular Secondary Structures of Sulfur‐Rich Amorphous Transition Metal Polysulfides

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A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo₂S₃ in liquids

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Directional Electron Transfer in CuInS₂/Mo₂S₃ S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

Electrodeposition of Cu-Doped MoS₂for Charge Storage in Electrochemical Supercapacitors