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Theoretical study of the adsorption of acids and bases on TiO2 and MgO surfaces

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Il Nuovo Cimento D

Summary

The adsorption of small molecules on TiO2 and MgO is investigated byab initio periodic Hartree-Fock calculations. The adsorption may be molecular or dissociative. This depends on their acidic and basic properties in gas phase. For the molecular adsorption, the molecules are adsorbed as bases on the metal sites and the adsorption energies correlate with the proton affinities. This also true on MgO, even if CO2 is ordinary considered as an acidic probe molecule. HSBA theory allows to compare the relative adsorption of molecules on TiO2 and MgO. The dissociations on the surface correlate with the gas phase cleavages: basic cleavage for MeOH and acidic cleavage for MeSH. Another important factor is the adsorbate-adsorbate interaction: at high coverage, stabilization through H-bonds favors the vicinity of adsorbates on the surface (islands of adsorbates and coadsorption effects). Electrostatic interactions explain the change of orientation (CO2 ) with the coverage.

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique, UPR 9070 CNRS, Tour 23-22, p. 114, Boîte 137, Université P. et M. Curie, 75252, Paris, Cédex 05, France

    A. Markovits, J. Ahdjoudj & C. Minot

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  1. A. Markovits
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  2. J. Ahdjoudj
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  3. C. Minot
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Markovits, A., Ahdjoudj, J. & Minot, C. Theoretical study of the adsorption of acids and bases on TiO2 and MgO surfaces. Nouv Cim D 19, 1719–1726 (1997). https://doi.org/10.1007/BF03185367

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  • DOI: https://doi.org/10.1007/BF03185367

PACS 82.65.My

PACS 01.30.Cc

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