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A theoretical investigation on the potential of copper- and zinc-doped nanotubes as catalysts for the oxidation of SO2 (SO2 + ½O2 → SO3) and CO (CO + ½O2 → CO2)

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Abstract

The oxidation of sulfur dioxide and carbon monoxide on the surface of metal-doped nanotube catalysts is investigated, in particular on Cu-doped carbon nanotube (CNT), Cu-doped boron nitride nanotube (BNNT), Zn-doped CNT, and Zn-doped BNNT via the Eley–Rideal and Langmuir–Hinshelwood mechanisms. The reaction energies and barrier energies for all the reaction steps involved in the oxidation of SO2 and carbon monoxide on the studied catalysts are calculated and compared. A suitable mechanism with lower barrier energies and higher reaction energies for the oxidation of sulfur dioxide and carbon monoxide is considered. The results show that the barrier energies for the reaction steps in the oxidation of sulfur dioxide and carbon monoxide molecules are lower on Cu-doped BNNT and Zn-doped BNNT compared with Cu-doped CNT and Zn-doped CNT, respectively. Finally, the Cu-doped CNT and Zn-doped CNT catalysts are proposed for the oxidation of sulfur dioxide and carbon monoxide molecules with suitable performance.

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Authors and Affiliations

  1. School of Forestry, Henan Agricultural University, Zhengzhou, 450002, China

    Muhammad Aqeel Ashraf, Cheng Li & Dangquan Zhang

  2. Department of Geology, Faculty of Science, University of Malaya, 50603, Kuala Lumpur, Malaysia

    Muhammad Aqeel Ashraf

  3. Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran

    Meysam Najafi

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  1. Muhammad Aqeel Ashraf
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  2. Cheng Li
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  4. Meysam Najafi
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Correspondence to Cheng Li, Dangquan Zhang or Meysam Najafi.

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Ashraf, M.A., Li, C., Zhang, D. et al. A theoretical investigation on the potential of copper- and zinc-doped nanotubes as catalysts for the oxidation of SO2 (SO2 + ½O2 → SO3) and CO (CO + ½O2 → CO2). J Comput Electron 19, 55–61 (2020). https://doi.org/10.1007/s10825-019-01418-z

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