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

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- $$\hbox {O}_{\mathrm {2}}$$ * 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 $$\hbox {SiO}_{\mathrm {2}}$$ 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.