| Based on the current situation of the application of mercury pollution control technology in coal fired power plants, In this paper, the mechanism of mercury removal by fly ash and Fe-based catalyst, the adsorption mechanism of mercury and its chloride on the surface of Mn O2 model was studied. Fly ash removal of mercury experiments, using the specified conditions of magnetic field and different amounts of Cu doped iron-based catalyst, the removal of mercury and its chloride from the surface of Fe-doped MnO2 model was calculated.The magnetic field of the fly ash removal of Hg0 results are as follows: Fly ash of the mercury adsorption capacity is relatively weak; External magnetic field can improve the ability of fly ash removal mercury, especially the magnetic field generated by the magnetic poles repel each other, it will better improve the fly ash to removal of mercury; Zeeman effect phenomenon occurred in the mercury atoms under the magnetic field, the phenomenon of energy level splitting occurs in the inside of the atom, band structure becomes wide and band gap becomes narrow, the atoms are excited in the active state. Characterization results show that the fly ash is a mesoporous material, and its surface can be observed in small holes and some small particles attached, fly ash composition contains Fe2O3 magnetic material and its content is relatively high.The experimental results of mercury removal by Cu doping amount of iron based catalyst: the results of Cu doping of Fe-based catalyst for mercury removal are as follows: with the increase of the concentration of Cu, the efficiency of catalyst removal of Mercury also increased. Cu doping to the Fe based catalyst enhanced its catalytic activity; on the surface of the catalyst,mercury oxidation mechanism can be explained by the mechanism of Mars-van Krevelen; combined with XPS experimental results show that, with the increase of Cu doping content in the Fe based catalyst, the active lattice oxygen species on the catalyst surface also increases, enhanced the ability of the catalyst to remove mercury.The simulation results show that the adsorption of mercury and its chloride on the surface of MnO2 model is shown: The adsorption energy of the adsorption system is increased after Fe doped into the MnO2 cell structure. Moreover, the oxygen rich surface system shows better ability to remove mercury than the rich manganese surface system. Hg atom and the surface of the system atoms(O and Mn) occurred orbital hybridization phenomenon, Hg with atomic of the MnO2 surface bonding, this adsorption process is chemical adsorption; Cl plays an important role in the adsorption of Hg0 on the surface of the adsorption system. |