Insights into the geometry, stability and vibrational properties of OH groups on -Al2O3, TiO2-anatase and MgO from DFT calculations

Reference:

Chizallet, C., Digne, M., Arrouvel, C., Raybaud, P., Delbecq, F., Costentin, G., Che, M., Sautet, P. and Toulhoat, H., 2009. Insights into the geometry, stability and vibrational properties of OH groups on -Al2O3, TiO2-anatase and MgO from DFT calculations. Topics in Catalysis, 52 (8), pp. 1005-1016.

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Official URL:

http://dx.doi.org/10.1007/s11244-009-9262-9

Abstract

The properties of hydroxyl groups on -Al2O3, TiO2-anatase and MgO are rationalized by Density Functional Theory calculations. Oxide ionicity is found to be determinant in the water/oxide interaction strength when dissociation of H2O occurs, and in the bridging ability of monocoordinated surface OH groups. For a hydroxyl, being the hydrogen bond donor, acceptor or having an isolated nature is found to be the most important parameter governing the O-H stretching frequency.

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