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

抄録

SO₃ structure and reaction on Cu(100) were investigated by using density functional theory-based calculation. SO₃ was found to adsorbed on the surface through its three oxygen atoms having a trigonal pyramid structure with its C_3v axis lying nearly perpendicular to the surface. The interaction of SO₃ with the surface was found to occur at the d_z² 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 0.2 eV, smaller than the one for reaction SO₂→SO+O which indicate that the SO₂+O→SO₃ should be more favorable to occur.