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

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • 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



      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

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.