Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C 2 N) as a photocatalyst for nitrogen fixation: A first-principles study

• Published in: Chinese physics B 2021-07, Vol.30 (8), p.83101-331
• Main Authors: Zhu, Hao-Ran, Chen, Jia-Liang, Wei, Shi-Hao
• Format: Article
• Language: English
• ISSN: 1674-1056
• DOI: 10.1088/1674-1056/abe3f6

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-C 2 N can serve as high performance photocatalyst in N 2 fixation, where single boron atom is anchored on the g-C 2 N to form B/g-C 2 N. With the introduction of B atom to g-C 2 N, the energy gap reduces from 2.45 eV to 1.21 eV and shows strong absorption in the visible light region. In addition, N 2 can be efficiently reduced on B/g-C 2 N 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-C 2 N and N 2 plays a key role to active N 2 , and the BN 2 moiety of B/g-C 2 N acts as active and transportation center. The activity originates from the strong interaction between 1 π 1 π * orbitals of N 2 and molecular orbitals of B/g-C 2 N, the ionization of 1 π orbital and the filling of 1 π * orbital can increase the N≡N bond length greatly, making the activation of N 2 . Overall, this work demonstrates that B/g-C 2 N is a promising photocatalyst for N 2 fixation.