Self-assembly synthesis of boron-doped graphitic carbon nitride hollow tubes for enhanced photocatalytic NOₓ removal under visible light

Zhenyu WANG, Meijuan CHEN, Yu HUANG, Xianjin SHI, Yufei ZHANG, Tingting HUANG, Junji CAO, Wing Kei HO, Shun Cheng LEE

Research output: Contribution to journalArticle

17 Citations (Scopus)


Oriented transfer of electron-hole charge carriers is important during photocatalytic processes. In this study, one-dimensional (1D) tubular B-doped graphitic carbon nitride (g-C₃N₄) with an effective charge transfer and separation was designed. The doping sites, energy level structure, and photo-generated electron-hole pair separation were predicted using systematical density functional theory (DFT) simulations. The supramolecular precursor for tubular g-C₃N₄ synthesis, namely melamine·cyanuric acid (M·CA), was controllably synthesized from a single melamine source. Intermolecular hydrogen bonding led to the arrangement of supramolecular aggregate structures into a prismatic crystal architecture during the hydrothermal treatment. The morphology modulation of g-C₃N₄ from bulk to 1D tubular architecture was realized by calcining the prism-like precursor. B-doped tubular g-C₃N₄ exhibited a narrower band-gap, multiple reflections of incident light, and oriented transfer of electron-hole charge carriers, which led to a widened light-harvesting range and improved photo-induced electron-hole pair separation and transfer ability. These factors contributed to the photocatalytic activity enhancement towards gaseous NOx degradation under visible light. In this work, a valuable design-fabrication pattern for g-C₃N₄ modification and engineering via DFT simulations was designed. Moreover, a strategy was developed for the simultaneous foreign atom doping and architecture control of g-C₃N₄ via the self-assembly of supramolecular precursors. Copyright © 2018 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)352-361
JournalApplied Catalysis B: Environmental
Early online dateAug 2018
Publication statusPublished - Dec 2018


Carbon nitride
Self assembly
Charge carriers
Density functional theory
Doping (additives)
Electron energy levels
Charge transfer
Hydrogen bonds
Energy gap


Wang, Z., Chen, M., Huang, Y., Shi, X., Zhang, Y., Huang, T., . . . Lee, S. C. (2018). Self-assembly synthesis of boron-doped graphitic carbon nitride hollow tubes for enhanced photocatalytic NOₓ removal under visible light. Applied Catalysis B: Environmental, 239, 352-361. doi: 10.1016/j.apcatb.2018.08.030


  • DFT predictions
  • 1D tubular g-C₃N₄
  • B-doping
  • Self-assembly
  • Photocatalytic NO removal