The catalytic pathways of hydrohalogenation over metal-free nitrogen-doped carbon nanotubes

Kai Zhou, Bo Li, Qiang Zhang, Jia Qi Huang, Gui Li Tian, Jin Chao Jia, Meng Qiang Zhao, Guo Hua Luo, Dang Sheng Su, Fei Wei

Research output: Contribution to journalArticlepeer-review

123 Scopus citations


Nitrogen-doped carbon nanotubes (N-CNTs) are found to be active as one novel heterogeneous catalyst for acetylene hydrochlorination reaction, possessing good activity (TOF=2.3×10-3 s-1) and high selectivity (>98 %). Compared to toxic and energy-consuming conventional catalysts, such as HgCl2, N-CNTs are more favorable in terms of sustainability, because of their thermo-stability, metal-free make up, and the wide availability of bulk CNT. Coupling X-ray photoelectron spectroscopy and density functional theory computations (DFT), the main active source and reaction pathway are shown. Good linearity between the quaternary nitrogen content and conversion is revealed. DFT study shows that the nitrogen doping enhanced the formation of the covalent bond between C2H2 and NCNT compared with the undoped CNT, and therefore promoted the addition reaction of the C2H2 and HCl into C2H 3Cl. Hg, Mr. Bad Guy: Metal-free nitrogen-doped carbon nanotubes (CNTs) are employed as catalysts for C2H2 hydrochlorination; an essential reaction for poly(vinylchloride) (PVC) production currently done with toxic mercury catalysts. The catalysts combine high activity and excellent CH2CHCl selectivity. The quaternary nitrogen species play a role analogous to vacancies in metal cation complexes, and increase the probability of C2H2 chemisorption and the formation of a C2H2-pseudo-metal complex.

Original languageEnglish (US)
Pages (from-to)723-728
Number of pages6
Issue number3
StatePublished - Mar 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Environmental Chemistry
  • General Chemical Engineering
  • General Materials Science
  • General Energy


  • carbon nanotubes
  • ethene
  • hydrochlorination
  • mercury
  • sustainable chemistry


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