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The interaction of CO 2 with the Sn cations and the bridging oxygen anions sites of the SnO 2 (110) surface has been investigated by means of gradient corrected density functional theory calculations and cluster models and periodic slabs. CO 2 interacts electrostatically with the five-coordinated Sn cations; the molecule is bound with the molecular axis perpendicular to the...
The adsorption properties of CO molecules on the SnO 2 (110) surface have been investigated by means of quantum-mechanical calculations. The oxide surface has been represented by clusters of ions embedded in point charges or by periodic slabs of various thickness. The methods used to compute adsorption energies, geometries and vibrational modes are Hartree-Fock and density functional theory...
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