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Theoretical Investigation of Hydrogen Production from Alkaline Media Through TiO 2 -Supported Triple-Atom Catalysts.

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Title: Theoretical Investigation of Hydrogen Production from Alkaline Media Through TiO 2 -Supported Triple-Atom Catalysts.
Authors: Zhao, Guangce1 (AUTHOR), Zhou, Gang1 (AUTHOR) 15811597988@163.com
Source: Materials (1996-1944). Jun2026, Vol. 19 Issue 11, p2217. 18p.
Subjects: Hydrogen evolution reactions, Transition metal catalysts, Catalyst supports, Alkaline solutions, Hydrogen production, Density functional theory, Electrocatalysis
Abstract: Developing low-cost, non-noble-metal electrocatalysts to replace platinum-based benchmarks for the alkaline hydrogen evolution reaction (HER) remains a critical challenge. Using density functional theory (DFT) calculations combined with the computational hydrogen electrode (CHE) model, we systematically investigate the thermodynamics, kinetics, and intrinsic reaction mechanism of HER on a TiO2-supported Ni3 trimer (Ni3/TiO2) in alkaline media. We find that the Ni3 trimer, rather than the TiO2 support, provides multiple active sites for intermediate adsorption. The trimeric Ni3 motif generates delocalized electronic states, leading to electron-rich active sites that significantly lower the barrier for water dissociation, facilitate intermediate desorption, and sustain catalytic turnover. The reaction proceeds predominantly via the Volmer–Heyrovsky pathway, where either water dissociation or H2 desorption can be the rate-determining step, depending on the applied potential. Crucially, the significantly reduced reaction barrier heights demonstrate that the alkaline HER activity of Ni3/TiO2 is comparable to that of benchmark Pt1/TiO2 single-atom catalysts (SACs). This work establishes a promising design strategy for constructing high-performance non-noble metal few-atom catalysts (FACs) to replace noble metal SACs for multi-step electrocatalytic reactions. [ABSTRACT FROM AUTHOR]
Copyright of Materials (1996-1944) 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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DbLabel: Engineering Source
An: 194587128
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PubTypeId: academicJournal
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  Data: Theoretical Investigation of Hydrogen Production from Alkaline Media Through TiO 2 -Supported Triple-Atom Catalysts.
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  Data: <searchLink fieldCode="AR" term="%22Zhao%2C+Guangce%22">Zhao, Guangce</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Gang%22">Zhou, Gang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> 15811597988@163.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. Jun2026, Vol. 19 Issue 11, p2217. 18p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen+evolution+reactions%22">Hydrogen evolution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+catalysts%22">Transition metal catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Catalyst+supports%22">Catalyst supports</searchLink><br /><searchLink fieldCode="DE" term="%22Alkaline+solutions%22">Alkaline solutions</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+production%22">Hydrogen production</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electrocatalysis%22">Electrocatalysis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Developing low-cost, non-noble-metal electrocatalysts to replace platinum-based benchmarks for the alkaline hydrogen evolution reaction (HER) remains a critical challenge. Using density functional theory (DFT) calculations combined with the computational hydrogen electrode (CHE) model, we systematically investigate the thermodynamics, kinetics, and intrinsic reaction mechanism of HER on a TiO2-supported Ni3 trimer (Ni3/TiO2) in alkaline media. We find that the Ni3 trimer, rather than the TiO2 support, provides multiple active sites for intermediate adsorption. The trimeric Ni3 motif generates delocalized electronic states, leading to electron-rich active sites that significantly lower the barrier for water dissociation, facilitate intermediate desorption, and sustain catalytic turnover. The reaction proceeds predominantly via the Volmer–Heyrovsky pathway, where either water dissociation or H2 desorption can be the rate-determining step, depending on the applied potential. Crucially, the significantly reduced reaction barrier heights demonstrate that the alkaline HER activity of Ni3/TiO2 is comparable to that of benchmark Pt1/TiO2 single-atom catalysts (SACs). This work establishes a promising design strategy for constructing high-performance non-noble metal few-atom catalysts (FACs) to replace noble metal SACs for multi-step electrocatalytic reactions. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials (1996-1944) 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:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.3390/ma19112217
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 18
        StartPage: 2217
    Subjects:
      – SubjectFull: Hydrogen evolution reactions
        Type: general
      – SubjectFull: Transition metal catalysts
        Type: general
      – SubjectFull: Catalyst supports
        Type: general
      – SubjectFull: Alkaline solutions
        Type: general
      – SubjectFull: Hydrogen production
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Electrocatalysis
        Type: general
    Titles:
      – TitleFull: Theoretical Investigation of Hydrogen Production from Alkaline Media Through TiO 2 -Supported Triple-Atom Catalysts.
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            NameFull: Zhao, Guangce
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            NameFull: Zhou, Gang
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            – D: 01
              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
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              Value: 19
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              Value: 11
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            – TitleFull: Materials (1996-1944)
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