Sn-adopted fullerene $$(\hbox {C}_{60})$$ ( C 60 ) nanocage as acceptable catalyst for silicon monoxide oxidation

Abstract

In recent years, the discovery of metal catalysts for the oxidation of silicon monoxide (SiO) has become extremely important. In first step, the Sn adoption of fullerene (\(\hbox {C}_{60})\) was investigated and then activation of surface of \(\hbox {Sn-C}_{60}\) via \(\hbox {O}_{2}\) molecule was examined. In second step, the SiO oxidation on surface of \(\hbox {Sn-C}_{60}\) via Langmuir Hinshelwood (LH) and Eley Rideal (ER) mechanisms was investigated. Results show that \(\hbox {O}_{2}\hbox {-Sn-C}_{60}\) can oxidize the SiO molecule via \(\hbox {Sn-C}_{60}\hbox {-O-O}^{*} + \hbox {SiO}\rightarrow \hbox {Sn-C}_{60}\hbox {-O-O}^{*}\hbox {-SiO} \rightarrow \hbox {Sn-C}_{60}\hbox {-O}^{*} + \hbox {SiO}_{2}\) and \(\hbox {Sn-C}_{60}\hbox {-O}^{*} + \hbox {SiO}\rightarrow \hbox {Sn-C}_{60} + \hbox {SiO}_{2}\) reactions. Results show that SiO oxidation via the LH mechanism has lower energy barrier than ER mechanism. Finally, \(\hbox {Sn-C}_{60}\) is an acceptable catalyst with high performance for SiO oxidation in normal temperature.