My watch list
my.chemeurope.com  
Login  

Oxidation of NO on surface of Sn-doped carbon nanocone: DFT study

Publication date:

August 2018


Source:Inorganic Chemistry Communications, Volume 94

Author(s): Razieh Razavi, Reza Eghtedaei, Halimeh Rajabzadeh, Meysam Najafi

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 Sn-doped 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.
Graphical abstract




Authors:   Author(s): Razieh Razavi, Reza Eghtedaei, Halimeh Rajabzadeh, Meysam Najafi
Journal:   Inorganic Chemistry Communications
Year:   2018
Publication date:   24-Jun-2018
Facts, background information, dossiers
More about Elsevier
Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE