Sodium sulfate will influence the slagging in boilers firing the Zhundong-coal. In order to explore the reaction mechanism of the sulfation of the main inorganic sodium salts(NaCl and NaOH) in gas phase

a study based on the density functional theory and the transition state theory was performed to simulate the process of the sulfation by Dmol~3 module in Materials Studio. The sulfation process involving SO_2 and SO_3 was simulated to find the structure of each transition state(TS)

energy barrier and enthalpy change of each reaction. Moreover

through comparison of the Gibbs free energy among each reaction

the reaction paths which is easy going were find out. The conclusions of the analysis were in accordance with the energy calculation results

which verified the rationality and correctness of the transition state search. The results show that

in the post-flame of Zhundong-coal-fired boiler

the main sulfation path to form sodium sulfate is the following process with SO_3 participating in: NaCl→NaSO_3 Cl→NaHSO_4→Na_2SO_4+HCl.