Abstract
In this study, by using of density functional theory calculations, the oxidation of methylene on surface of Tin-doped boron nitride nanocage via Langmuir Hinshelwood and Eley Rideal mechanisms was investigated. Results show that in Tin-doped boron nitride nanocage, there are three strong covalent bonds between Tin atom and bordering nitrogen atoms. Calculated data reveal that adsorption of oxygen molecule on surface of Tin-doped boron nitride nanocage increased the activity and strength of boron nitride nanocage. Results show that computed energy barrier for the first reaction oxidation of methylene on surface of boron nitride nanocage via Langmuir Hinshelwood mechanism was lower than Eley Rideal mechanism. In according to obtained thermodynamic data, it can be concluded the boron nitride nanocage was high potential catalyst for oxidation of methylene.
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