SO_2 Reaction on Cu(100): SO_3 Structure and Formation : Density Functional Theory Investigation(Condensed matter: structure and mechanical and thermal properties)

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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_<3ν> 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 0.2eV, 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.
2008-08-15