Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

摘要

In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HCl, ClO ClO2, NO3, CO2, and O-2. Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO CO2, O-2, and NO3 to form SnO and SnCl. SnO can be oxidized into SnCl by HOCl and HCl. SnCl can be further oxidized into a soluble compound, SnCl2. (c) 2005 Wiley Periodicals, Inc.