Kinetics on Chromium Element during Coal Combustion Process

摘要

Coal is an important energy in China,coal combustion is the primary source of pollutions which cause great destructions to the environment.The quantum chemistry theory is used to study the micro-mechanisms of the reactions in Cr/H/O/Cl kinetic model during coal combustion process.The rate constants of all the reactions in the kinetic model are calculated with the conventional transition state theory.Numerical simulation on the Cr/H/O/Cl kinetic model is conducted to give the influence of temperature on hexavalent chromium compounds during coal combustion process.The numerical results show that CrO2(OH)2 is the main hexavalent chromium compound and its highest concentration appears at about 1700K,the hexavalent chromium compound CrO2Cl2 is scare during coal combustion process.