• LI YAN

      Articles written in Bulletin of Materials Science

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

      WEI GAO LI YAN YINGFANG LI MEYSAM NAJAFI

      More Details Abstract Fulltext PDF

      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.

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      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
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      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
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      Posted on July 25, 2019

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