Oxidation of FO and N2 Molecules on the Surfaces of Metal-Adopted Boron Nitride Nanostructures as Efficient Catalysts

Resumo

It is of high importance to finding efficient catalysts for oxidation of nitrogen (N₂) and fluorine monoxide (FO) molecules. In this study, Ge–B₃₆N₃₆ and Sn–BNNT are formed and the surfaces of Ge–B₃₆N₃₆ and Sn–BNNT via the O₂ molecule are activated. Oxidation of N₂ and FO on the surfaces of O₂–Ge–B₃₆N₃₆ and O₂–Sn–BNNT via Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms are investigated. The results show that O₂–Ge–B₃₆N₃₆ and O₂–Sn–BNNT can oxidize the N₂ and FO molecules via two-step reactions, respectively. Results show that N₂ and FO oxidation on the O₂–Ge–B₃₆N₃₆ and O₂–Sn–BNNT surfaces via the LH mechanism has a lower energy barrier than that of the ER mechanism. Finally, O₂–Ge–B₃₆N₃₆ and O₂–Sn–BNNT are acceptable catalysts with a high performance for the oxidation of N₂ and FO molecules, respectively.