Reaction mechanisms and rate constants in Cr/H/Air incineration kinetic model
Suyuan Yu · Journal of Thermal Science and Technology · 2011
Complete incineration kinetic model and the reaction rate constants are the base to study on Cr-containing waste incineration kinetics.The quantum chemistry software Gaussian03 was used to study the reaction mechanism of the reactions in the Cr/H/Air incineration kinetic model at B3LYP/6-311++G(d,p) level with quantum chemistry theory,then the kinetic model was modified.At last,the rate constants of all reactions were calculated with conventional transition state theory.