SO2 Reaction on Cu(100): SO3 Structure and Formation –Density Functional Theory Investigation–

Abstract

SO 3 structure and reaction on Cu(100) were investigated by using density functional theory-based calculation. SO 3 was found to adsorbed on the surface through its three oxygen atoms having a trigonal pyramid structure with its C 3 v axis lying nearly perpendicular to the surface. The interaction of SO 3 with the surface was found to occur at the d z 2 surface orbital that led to the delocalization of SO 3 molecular orbitals. This delocalization resulted in the elongation of one S–O bondlength. The barrier for the reaction SO 2 +O→SO 3 was found to be 0.2 eV, smaller than the one for reaction SO 2 →SO+O which indicate that the SO 2 +O→SO 3 should be more favorable to occur.