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Chin. Phys. B, 2021, Vol. 30(8): 083101    DOI: 10.1088/1674-1056/abe3f6

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

Hao-Ran Zhu(祝浩然)1,2, Jia-Liang Chen(陈嘉亮)1, and Shi-Hao Wei(韦世豪)1,†
1 Department of Microelectronic Science and Engineering, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
2 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300350, China
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.
Keywords:  first-principles calculation      N2 reduction      catalysts      electronic structure      reaction mechanisms      reaction paths  
Received:  24 December 2020      Revised:  04 February 2021      Accepted manuscript online:  08 February 2021
PACS:  31.15.A- (Ab initio calculations)  
  34.70.+e (Charge transfer)  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51871126) and the K. C. Wong Magna Fund in Ningbo University.
Corresponding Authors:  Shi-Hao Wei     E-mail:

Cite this article: 

Hao-Ran Zhu(祝浩然), Jia-Liang Chen(陈嘉亮), and Shi-Hao Wei(韦世豪) Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study 2021 Chin. Phys. B 30 083101

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