Implementation of Novel Error Propagation Based Reduction Approach in H_2S/O_2 Reaction Mechanism

摘要

Presence of hydrogen sulfide in oil and gas refinery process is of critical importance since this gas must be removed prior to its utilization in the fuels. Hydrogen sulfide has very harmful effect on the human health and environment so that it must be removed in an effective and efficient manner. Claus process is the most commonly used process for hydrogen sulfide treatment. This process is basically based on the oxidation of hydrogen sulfide. The importance of Claus process has prompted the interest to study the oxidation chemistry of hydrogen sulfide. Simplification of the reaction mechanism enables one to understand the properties of chemical processes that occur during the treatment hydrogen sulfide. A novel error-propagationbased approach has been utilized in this paper that furthers our previous efforts on the reduction of detailed mechanism of H2S/02 reactions. Direct elementary reaction error approach (DERE) has been used in order to reduce the reaction mechanism. The results obtained from the resulting reduced mechanism showed very good agreement with the detailed chemistry results under different reaction conditions. Some discrepancies were found for some species, especially for the mole fractions of H2 and H20. The reduced mechanism revealed a superior performance over our previously developed mechanism especially when the reaction takes place under stoichiometric and fuel-lean conditions. The new reduced mechanism is also capable to track the difference in chemical kinetics that occurs with the change in reaction conditions.