SO2 reaction on Cu(100):SO3 structure and formation -: Density functional theory investigation

SO3 Structure and reaction on Cu(100) were investigated by using density functional theory-based calculation. SO3 was found to adsorbed oil the surface through its three oxygen atoms having it trigonal pyramid structure With its C-3v axis lying nearly perpendicular to the surface. The interaction of SO3 Willi the surface was found to occur at d(z)(2) surface orbital that led to the delocalization of SO3 molecular orbitals, This delocalization resulted in the elongation of one S-O bondlength. The barrier for the reaction SO2 + O -> SO3 Was found to be 0.2eV, smaller than the one for reaction SO2 -> SO + O which indicate that the SO2 + O -> SO3 Should be more favorable to occur.