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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]
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Database: Engineering Source
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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]
ISSN:16741056
DOI:10.1088/1674-1056/abe3f6