Abstract
Constructing a reasonable reaction kinetic model for Cr-containing waste incineration is of high significance to study the effect of various factors, such as temperature, Cl, on its hexavalent chromium compounds. In this paper, a primary Cr/H/Air/Cl reaction kinetic model is built and studied by Gaussian 03 code with quantum chemistry theory. Numerical results show that there are two overall reactions in the model, each of the two overall reactions consists of their respective two elementary reactions. So the two overall reactions should be omitted from the model. Instead, the four elementary reactions should be added in the Cr/H/Air/Cl reaction kinetic model. The activation energies of the four elementary reactions are also calculated.
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