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Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts.

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Title: Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts.
Authors: Sun, Weiqiang1 (AUTHOR), Zhou, Tingting2 (AUTHOR), Han, Boyu2,3 (AUTHOR), Xu, Hu3,4 (AUTHOR), Wang, Junqi1,2 (AUTHOR), Yu, Bo2,4 (AUTHOR) yub@chinasrif.com
Source: Nanomaterials (2079-4991). Jul2026, Vol. 16 Issue 13, p800. 11p.
Subjects: Lewis acidity, MXenes, Electronic structure, Transition metal carbides, Biomass conversion, Density functional theory, Heterogeneous catalysts
Abstract: Regulation of surface acidity is critical for steering reaction pathways in catalytic biomass conversion; however, the modulation of Lewis acidity in MXene-supported single-atom catalysts remains poorly understood. In this work, density functional theory calculations were performed to systematically investigate how surface terminations coupled with metal identity govern the Lewis acidity of single-atom sites on Ti3C2-based MXenes. Two representative terminations (-O and -OH) were considered, and various metal atoms were anchored to construct single-atom catalysts. Formation energies were evaluated to assess thermodynamic stability, while NH3 adsorption energies were employed as a descriptor for Lewis acidity. The results reveal a pronounced termination-dependent modulation of acidity. Specifically, -OH termination disfavors single-atom stabilization, whereas -O termination ensures strong anchoring. Electronic structure analysis indicates that enhanced acidity originates from termination-induced electronic polarization and charge redistribution. This work establishes a structure–termination–acidity relationship and provides theoretical guidance for the rational design of MXene-based catalysts with tunable acidity. [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: Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts.
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  Data: <searchLink fieldCode="AR" term="%22Sun%2C+Weiqiang%22">Sun, Weiqiang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Tingting%22">Zhou, Tingting</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Han%2C+Boyu%22">Han, Boyu</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xu%2C+Hu%22">Xu, Hu</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Junqi%22">Wang, Junqi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yu%2C+Bo%22">Yu, Bo</searchLink><relatesTo>2,4</relatesTo> (AUTHOR)<i> yub@chinasrif.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Jul2026, Vol. 16 Issue 13, p800. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Lewis+acidity%22">Lewis acidity</searchLink><br /><searchLink fieldCode="DE" term="%22MXenes%22">MXenes</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+carbides%22">Transition metal carbides</searchLink><br /><searchLink fieldCode="DE" term="%22Biomass+conversion%22">Biomass conversion</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Heterogeneous+catalysts%22">Heterogeneous catalysts</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Regulation of surface acidity is critical for steering reaction pathways in catalytic biomass conversion; however, the modulation of Lewis acidity in MXene-supported single-atom catalysts remains poorly understood. In this work, density functional theory calculations were performed to systematically investigate how surface terminations coupled with metal identity govern the Lewis acidity of single-atom sites on Ti3C2-based MXenes. Two representative terminations (-O and -OH) were considered, and various metal atoms were anchored to construct single-atom catalysts. Formation energies were evaluated to assess thermodynamic stability, while NH3 adsorption energies were employed as a descriptor for Lewis acidity. The results reveal a pronounced termination-dependent modulation of acidity. Specifically, -OH termination disfavors single-atom stabilization, whereas -O termination ensures strong anchoring. Electronic structure analysis indicates that enhanced acidity originates from termination-induced electronic polarization and charge redistribution. This work establishes a structure–termination–acidity relationship and provides theoretical guidance for the rational design of MXene-based catalysts with tunable acidity. [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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RecordInfo BibRecord:
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        Value: 10.3390/nano16130800
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      – Code: eng
        Text: English
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        PageCount: 11
        StartPage: 800
    Subjects:
      – SubjectFull: Lewis acidity
        Type: general
      – SubjectFull: MXenes
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Transition metal carbides
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      – SubjectFull: Biomass conversion
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      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Heterogeneous catalysts
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      – TitleFull: Tuning Lewis Acidity in MXene-Supported Single-Atom Catalysts.
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            NameFull: Sun, Weiqiang
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            NameFull: Zhou, Tingting
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            NameFull: Han, Boyu
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            NameFull: Xu, Hu
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            NameFull: Wang, Junqi
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            – D: 01
              M: 07
              Text: Jul2026
              Type: published
              Y: 2026
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