A density functional theory study of SO2 adsorption on the Ni(100) surface

The adsorption of SO2 on the Ni(001) surface has been studied by using cluster models with density functional theory (DFT)/B3LYP method. The optimization of geometry, calculation of the adsorption energy, net charge and density of state have been performed. For Ni(100) surface, the most stable structure is that SO2 is absorbed with its molecular plane nearly parallel to the surface and the S atom located in the bridge site. This result is in good agreement with that in experiment. The interaction of sigma-pi* between the 3d orbital of Ni and SO2 pi* orbital leads to the decomposition of SO2 molecule.