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.
Original language | English |
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Pages (from-to) | 1005-1016 |
Number of pages | 12 |
Journal | Topics in Catalysis |
Volume | 52 |
Issue number | 8 |
DOIs | |
Publication status | Published - Jul 2009 |