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d -Band Engineering of Layered (Fe 1− x Ni x) 3 GaTe 2 for Enhanced Alkaline Hydrogen Evolution by Ni-Substitutional Doping.

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Title: d -Band Engineering of Layered (Fe 1− x Ni x) 3 GaTe 2 for Enhanced Alkaline Hydrogen Evolution by Ni-Substitutional Doping.
Authors: Tian, Xiaomin1 (AUTHOR), Cao, Yuan1,2 (AUTHOR), Zhou, Huilin1 (AUTHOR), Tan, Fanjie1,2 (AUTHOR), Zhang, Ziqin1 (AUTHOR), Pei, Liying1 (AUTHOR), Ma, Yi2 (AUTHOR) jianzhigao@snnu.edu.cn, Gao, Jianzhi1 (AUTHOR), Zhu, Wenliang1 (AUTHOR) wlzhu@snnu.edu.cn, Pan, Minghu1 (AUTHOR) minghupan@snnu.edu.cn
Source: Nanomaterials (2079-4991). Jul2026, Vol. 16 Issue 13, p820. 11p.
Subjects: Hydrogen evolution reactions, Nickel alloys, Layer structure (Solids), Transition metal chalcogenides, Electron configuration, Catalysts, Electrocatalysis, Ab-initio calculations
Abstract: Tuning the d-band electronic structure of non-noble-metal catalysts is a central strategy for an alkaline hydrogen evolution reaction (HER), yet how composition controls the d orbital in multi-Wyckoff-site layered systems remains insufficiently understood. Here, layered (Fe1-xNix)3GaTe2 single crystals (x = 0.2–1.0) were synthesized by the self-flux method as a platform to address this question. Single-crystal XRD and EDS confirm that Ni is uniformly incorporated into the parent P63/mmc framework while inducing a composition-dependent lattice evolution. Electrochemical measurements in 1.0 M KOH reveal a clear volcano-shaped composition dependence, peaking at x = 0.6, where the lowest overpotential, the smallest Tafel slope (94 mV dec−1), the lowest charge-transfer resistance and the largest double-layer capacitance are simultaneously reached. First-principles calculations show that Ni doping reshapes the Fe-site d orbital strongly composition-dependent rate: the Fe d-band center upshifts rapidly by ~0.5 eV between x = 0.4 and x = 0.6, while the Ni d-band center stays nearly fixed in the same composition range. The maximum of HER activity therefore aligns with a steep upshift of the Fe d-band center rather than with the Ni content itself. Charge-density mapping of (Fe0.4Ni0.6)3GaTe2 further demonstrates that the electron-enriched regions are located on the Fe and interlayer Ni3 sublattices that dominate the d states near EF. [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: d -Band Engineering of Layered (Fe 1− x Ni x) 3 GaTe 2 for Enhanced Alkaline Hydrogen Evolution by Ni-Substitutional Doping.
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  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Tian%2C+Xiaomin%22">Tian, Xiaomin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cao%2C+Yuan%22">Cao, Yuan</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Huilin%22">Zhou, Huilin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tan%2C+Fanjie%22">Tan, Fanjie</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Ziqin%22">Zhang, Ziqin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pei%2C+Liying%22">Pei, Liying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ma%2C+Yi%22">Ma, Yi</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> jianzhigao@snnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Gao%2C+Jianzhi%22">Gao, Jianzhi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhu%2C+Wenliang%22">Zhu, Wenliang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wlzhu@snnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Pan%2C+Minghu%22">Pan, Minghu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> minghupan@snnu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Jul2026, Vol. 16 Issue 13, p820. 11p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Hydrogen+evolution+reactions%22">Hydrogen evolution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Nickel+alloys%22">Nickel alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Layer+structure+%28Solids%29%22">Layer structure (Solids)</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+chalcogenides%22">Transition metal chalcogenides</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysts%22">Catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Electrocatalysis%22">Electrocatalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Tuning the d-band electronic structure of non-noble-metal catalysts is a central strategy for an alkaline hydrogen evolution reaction (HER), yet how composition controls the d orbital in multi-Wyckoff-site layered systems remains insufficiently understood. Here, layered (Fe1-xNix)3GaTe2 single crystals (x = 0.2–1.0) were synthesized by the self-flux method as a platform to address this question. Single-crystal XRD and EDS confirm that Ni is uniformly incorporated into the parent P63/mmc framework while inducing a composition-dependent lattice evolution. Electrochemical measurements in 1.0 M KOH reveal a clear volcano-shaped composition dependence, peaking at x = 0.6, where the lowest overpotential, the smallest Tafel slope (94 mV dec−1), the lowest charge-transfer resistance and the largest double-layer capacitance are simultaneously reached. First-principles calculations show that Ni doping reshapes the Fe-site d orbital strongly composition-dependent rate: the Fe d-band center upshifts rapidly by ~0.5 eV between x = 0.4 and x = 0.6, while the Ni d-band center stays nearly fixed in the same composition range. The maximum of HER activity therefore aligns with a steep upshift of the Fe d-band center rather than with the Ni content itself. Charge-density mapping of (Fe0.4Ni0.6)3GaTe2 further demonstrates that the electron-enriched regions are located on the Fe and interlayer Ni3 sublattices that dominate the d states near EF. [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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    Identifiers:
      – Type: doi
        Value: 10.3390/nano16130820
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 11
        StartPage: 820
    Subjects:
      – SubjectFull: Hydrogen evolution reactions
        Type: general
      – SubjectFull: Nickel alloys
        Type: general
      – SubjectFull: Layer structure (Solids)
        Type: general
      – SubjectFull: Transition metal chalcogenides
        Type: general
      – SubjectFull: Electron configuration
        Type: general
      – SubjectFull: Catalysts
        Type: general
      – SubjectFull: Electrocatalysis
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
    Titles:
      – TitleFull: d -Band Engineering of Layered (Fe 1− x Ni x) 3 GaTe 2 for Enhanced Alkaline Hydrogen Evolution by Ni-Substitutional Doping.
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            NameFull: Tian, Xiaomin
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            – D: 01
              M: 07
              Text: Jul2026
              Type: published
              Y: 2026
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