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Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study.

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Title: Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study.
Authors: Zhu, Hao-Ran1,2 (AUTHOR), Chen, Jia-Liang1 (AUTHOR), Wei, Shi-Hao1 (AUTHOR) weishihao@nbu.edu.cn
Source: Chinese Physics B. Aug2021, Vol. 30 Issue 8, p1-8. 8p.
Subjects: Molecular orbitals, Nitrides, Atoms, Boron, Band gaps, Nitrogen fixation, Catalysts, Photocatalysts
Abstract: It is essential to explore high efficient catalysts for nitrogen reduction in ammonia production. Based on the first-principles calculation, we find that B/g-C2N can serve as high performance photocatalyst in N2 fixation, where single boron atom is anchored on the g-C2N to form B/g-C2N. With the introduction of B atom to g-C2N, the energy gap reduces from 2.45 eV to 1.21 eV and shows strong absorption in the visible light region. In addition, N2 can be efficiently reduced on B/g-C2N through the enzymatic mechanism with low onset potential of 0.07 V and rate-determining barrier of 0.50 eV. The "acceptance-donation" interaction between B/g-C2N and N2 plays a key role to active N2, and the BN2 moiety of B/g-C2N acts as active and transportation center. The activity originates from the strong interaction between 1π1π* orbitals of N2 and molecular orbitals of B/g-C2N, the ionization of 1π orbital and the filling of 1π* orbital can increase the N≡N bond length greatly, making the activation of N2. Overall, this work demonstrates that B/g-C2N is a promising photocatalyst for N2 fixation. [ABSTRACT FROM AUTHOR]
Copyright of Chinese Physics B is the property of IOP Publishing 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
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  Data: Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C<subscript>2</subscript>N) as a photocatalyst for nitrogen fixation: A first-principles study.
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  Data: <searchLink fieldCode="AR" term="%22Zhu%2C+Hao-Ran%22">Zhu, Hao-Ran</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Jia-Liang%22">Chen, Jia-Liang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wei%2C+Shi-Hao%22">Wei, Shi-Hao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> weishihao@nbu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Chinese+Physics+B%22">Chinese Physics B</searchLink>. Aug2021, Vol. 30 Issue 8, p1-8. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrides%22">Nitrides</searchLink><br /><searchLink fieldCode="DE" term="%22Atoms%22">Atoms</searchLink><br /><searchLink fieldCode="DE" term="%22Boron%22">Boron</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrogen+fixation%22">Nitrogen fixation</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysts%22">Catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Photocatalysts%22">Photocatalysts</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: It is essential to explore high efficient catalysts for nitrogen reduction in ammonia production. Based on the first-principles calculation, we find that B/g-C2N can serve as high performance photocatalyst in N2 fixation, where single boron atom is anchored on the g-C2N to form B/g-C2N. With the introduction of B atom to g-C2N, the energy gap reduces from 2.45 eV to 1.21 eV and shows strong absorption in the visible light region. In addition, N2 can be efficiently reduced on B/g-C2N through the enzymatic mechanism with low onset potential of 0.07 V and rate-determining barrier of 0.50 eV. The "acceptance-donation" interaction between B/g-C2N and N2 plays a key role to active N2, and the BN2 moiety of B/g-C2N acts as active and transportation center. The activity originates from the strong interaction between 1π1π* orbitals of N2 and molecular orbitals of B/g-C2N, the ionization of 1π orbital and the filling of 1π* orbital can increase the N≡N bond length greatly, making the activation of N2. Overall, this work demonstrates that B/g-C2N is a promising photocatalyst for N2 fixation. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Chinese Physics B is the property of IOP Publishing 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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      – Type: doi
        Value: 10.1088/1674-1056/abe3f6
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      – Code: eng
        Text: English
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        PageCount: 8
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    Subjects:
      – SubjectFull: Molecular orbitals
        Type: general
      – SubjectFull: Nitrides
        Type: general
      – SubjectFull: Atoms
        Type: general
      – SubjectFull: Boron
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Nitrogen fixation
        Type: general
      – SubjectFull: Catalysts
        Type: general
      – SubjectFull: Photocatalysts
        Type: general
    Titles:
      – TitleFull: Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study.
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            NameFull: Zhu, Hao-Ran
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            NameFull: Chen, Jia-Liang
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            NameFull: Wei, Shi-Hao
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            – D: 01
              M: 08
              Text: Aug2021
              Type: published
              Y: 2021
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