راضیه رضوی پاریزی

In recent years, the discovery of catalysts with high performance to oxidation of nitrogen monoxide (NO) is important. In present study, in first step the carbon nanocone (CNC) with Sn was doped and the surface of Sndoped CNC via O2 molecule was activated. In second step, the NO oxidation on surface of Sn-CNC via Langmuir Hinshelwood (LH) and Eley Rideal (ER) mechanisms was investigated. Results show that O2-Sn-CNC can oxidize the NO molecule via Sn-CNC-O-O⁎+NO→Sn-CNC-O-O⁎-NO→Sn-CNC-O⁎+NO2 and Sn-CNC-O⁎+NO→Sn- CNC+NO2 reactions. Results show that energy barrier of oxidation of NO molecule on surface of Sn-CNC via the ER mechanism (0.23 eV) is lower than LH mechanism (0.67 eV) ca 0.44 eV. Finally, calculated parameters reveal that activated Sn-CNC is acceptable catalyst with high performance to oxidation of NO molecule.