Investigation of SiO and FO Oxidation Mechanisms by Carbon and Boron Nitride as Acceptable Nano-catalysts

The oxidation of SiO and FO by LH, ER, NER and TER mechanisms on metal doped nanotubes is investigated in order to find the catalytic abilities of metal doped nanotubes. The SiO and FO molecules are joined on metal doped nanotube-O 2 * and metal doped nanotube-O* and calculated barrier energies are lower than metal based catalysts. Results shown that Fe and V doped BNNT have higher potential than metal doped CNT to adsorb the O 2 , SiO 2 and FO 2 . The metal doped nanotube-OSiOO* and metal doped nanotube-OFOO* intermediates in ER are permanent than corresponding intermediate. Result shown that in NER mechanism the OOSiSiOO* and OOFFOO* formation is rate limiting step and the creation of surface-OSiOOSiO* and surface-OFOOFO* is the rate-limiting steps of TER mechanisms. The metal doped nanotubes (V-BNNT, V-CNT, Fe-BNNT and Fe-CNT) can catalyze the processes of SiO and FO oxidation by LH, ER, NER and TER mechanisms.