• A DFT investigation of performance of metal-doped nanotubes as acceptable catalysts to SiO oxidation

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    • Keywords

       

      SiO oxidation; DFT; metal-doped nano-catalysts; Fe-CNT and Fe-BNNT.

    • Abstract

       

      The Fe-doped nanotubes can be considered as novel catalysts to SiO oxidation. The information of SiO oxidation on nano-catalysts is not clear. In this study, the SiO oxidation on Fe-carbon nanotube (CNT) and Fe-boron nitride nanotube (BNNT) is examined through Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) paths. The SiO joins in the Fe atom of Fe-surface-O$_2$$^*$ and Fe-surface-O$^*$ to create important structures with minor barrier energy. Cis-Fe-surface-OSiOO$^*$ in the ER is more stable than structures in LH pathway. In the LH and ER mechanisms the one and two SiO$_2$ are released at normal temperature, respectively. The abilities of Fe-CNT and Fe-BNNT to oxidation of SiO is investigated, and Fe-CNT and Fe-BNNT as novel metal-doped catalysts are proposed.

    • Author Affiliations

       

      WEI GAO1 LI YAN2 YINGFANG LI2 MEYSAM NAJAFI3

      1. School of Information Science and Technology, Yunnan Normal University, Kunming 650500, China
      2. School of Engineering, Honghe University, Mengzi 661199, China
      3. Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran
    • Dates

       
  • Bulletin of Materials Science | News

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