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Band Engineering Induced by Sulphur Vacancies in MoS 2 /g-C 3 N 4 or Selective CO 2 Photoreduction to CH 3 OH.

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Title: Band Engineering Induced by Sulphur Vacancies in MoS 2 /g-C 3 N 4 or Selective CO 2 Photoreduction to CH 3 OH.
Authors: Liu, Shicheng1 (AUTHOR), Yu, Junbo1 (AUTHOR), Chen, Xiangyu1 (AUTHOR), Li, Na1 (AUTHOR), Zhou, Qulan1 (AUTHOR) qlzhou@mail.xjtu.edu.cn
Source: Nanomaterials (2079-4991). Sep2025, Vol. 15 Issue 17, p1294. 17p.
Subjects: Carbon dioxide, Methanol production, Photocatalysts, Chemical reduction, Band gaps, Molybdenum disulfide
Abstract: Developing photocatalysts with both high efficiency and reaction pathway selectivity is essential for achieving efficient and sustainable CO2 conversion. By incorporating sulphur vacancies into MoS2, an S-scheme heterojunction photocatalyst (MoS2-SVs/g-C3N4) was developed, achieving efficient and selective CO2 photoreduction to CH3OH. The structural and photoelectronic characterisation of the system shows that the heterogeneous interface between MoS2 and g-C3N4 is in close contact. The introduction of SVs effectively modulates the electronic structure and surface activity of MoS2, which in turn enhances the CO2 reduction performance. Optical and electronic structure analyses reveal that the heterojunction promotes favourable band alignment and interfacial electric potential gradients, which together suppress charge recombination and enhance directional carrier separation. Under irradiation, the MoS2-SVs/g-C3N4 photocatalyst exhibited outstanding photocatalytic CH3OH production with a yield of 10.06 μmol·h−1·g−1, significantly surpassing the performance of control samples while demonstrating excellent product selectivity and remarkable stability. Mechanistic studies further verify that vacancy-induced energy band modulation with Fermi energy level enhancement significantly reduces the multi-electron transfer barrier, thus preferentially driving the CH3OH generation pathway. This work proposes a universal structural design strategy that synergistically coordinates vacancy engineering with band structure modulation, establishing both theoretical principles and practical methodologies for developing selective multi-electron CO2 reduction systems. [ABSTRACT FROM AUTHOR]
Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Band Engineering Induced by Sulphur Vacancies in MoS 2 /g-C 3 N 4 or Selective CO 2 Photoreduction to CH 3 OH.
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  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Shicheng%22">Liu, Shicheng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yu%2C+Junbo%22">Yu, Junbo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Xiangyu%22">Chen, Xiangyu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Na%22">Li, Na</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Qulan%22">Zhou, Qulan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> qlzhou@mail.xjtu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Sep2025, Vol. 15 Issue 17, p1294. 17p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Carbon+dioxide%22">Carbon dioxide</searchLink><br /><searchLink fieldCode="DE" term="%22Methanol+production%22">Methanol production</searchLink><br /><searchLink fieldCode="DE" term="%22Photocatalysts%22">Photocatalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+reduction%22">Chemical reduction</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Molybdenum+disulfide%22">Molybdenum disulfide</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Developing photocatalysts with both high efficiency and reaction pathway selectivity is essential for achieving efficient and sustainable CO2 conversion. By incorporating sulphur vacancies into MoS2, an S-scheme heterojunction photocatalyst (MoS2-SVs/g-C3N4) was developed, achieving efficient and selective CO2 photoreduction to CH3OH. The structural and photoelectronic characterisation of the system shows that the heterogeneous interface between MoS2 and g-C3N4 is in close contact. The introduction of SVs effectively modulates the electronic structure and surface activity of MoS2, which in turn enhances the CO2 reduction performance. Optical and electronic structure analyses reveal that the heterojunction promotes favourable band alignment and interfacial electric potential gradients, which together suppress charge recombination and enhance directional carrier separation. Under irradiation, the MoS2-SVs/g-C3N4 photocatalyst exhibited outstanding photocatalytic CH3OH production with a yield of 10.06 μmol·h−1·g−1, significantly surpassing the performance of control samples while demonstrating excellent product selectivity and remarkable stability. Mechanistic studies further verify that vacancy-induced energy band modulation with Fermi energy level enhancement significantly reduces the multi-electron transfer barrier, thus preferentially driving the CH3OH generation pathway. This work proposes a universal structural design strategy that synergistically coordinates vacancy engineering with band structure modulation, establishing both theoretical principles and practical methodologies for developing selective multi-electron CO2 reduction systems. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/nano15171294
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      – Code: eng
        Text: English
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        PageCount: 17
        StartPage: 1294
    Subjects:
      – SubjectFull: Carbon dioxide
        Type: general
      – SubjectFull: Methanol production
        Type: general
      – SubjectFull: Photocatalysts
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      – SubjectFull: Chemical reduction
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Molybdenum disulfide
        Type: general
    Titles:
      – TitleFull: Band Engineering Induced by Sulphur Vacancies in MoS 2 /g-C 3 N 4 or Selective CO 2 Photoreduction to CH 3 OH.
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            NameFull: Liu, Shicheng
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            NameFull: Yu, Junbo
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            NameFull: Chen, Xiangyu
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            NameFull: Zhou, Qulan
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            – D: 01
              M: 09
              Text: Sep2025
              Type: published
              Y: 2025
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