Modeling of homogeneous tin speciation using detailed chemical kinetics

✍ Scribed by Yu Qiao; Minghou Xu; Hong Yao; Chen Wang; Xun Gong; Hanping Chen; Laicai Li

• Publisher: Wiley (John Wiley & Sons)
• Year: 2007
• Tongue: English
• Weight: 132 KB
• Volume: 2
• Category: Article
• ISSN: 1932-2135
• DOI: 10.1002/apj.35

✦ Synopsis

Abstract

In this work, ab initio molecular orbital methods were employed to study the reaction mechanisms of the oxidation of tin (Sn) with different oxidants, including O~2~, CO~2~, HOCl, HCl, ClO, ClO~2~ and NO~3~, during coal combustion. Eleven key reaction pathways were identified. Although Cl~2~ and HCl are generally low in concentration in coal and in the combustion flue gases, owing to their strong oxidizability, these oxidants should be considered for some trace element oxidation. A detailed kinetic modeling consisting of 354 reactions and 64 species especially for tin in combustion‐generated flue gases was performed. The quantum chemistry and sensitivity simulations illustrated that the pathways Sn + O~2~ = SnO + O and Sn + CO~2~ = SnO + CO are more significant than the other nine reactions. The present study shows that O~2~ and CO~2~ are the two main oxidants for tin oxidation. Copyright © 2007 Curtin University of Technology and John Wiley & Sons, Ltd.