An appropriate adsorption model was established by using the Canonical Ensemble Monte Carlo method, and several characters of SO2, SO3 on different metal surfaces have been simulated including adsorption site, adsorption micro-configuration and the energy structure. As can be seen from the simulated results, single component of SO2adsorbed on MgO(200) crystal surface has better adsorption properties, meanwhile SO3 molecules mainly adsorbes near the crystal surface of the aluminum atoms. Sulfur dioxide on MgO(200) crystal surface has a great influence on the adsorption site of sulfur trioxide, which makes the spaces between SO3 and MgO(200) crystal surface shorter.