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

C Chizallet, M Digne, Corinne Arrouvel, P Raybaud, F Delbecq, G Costentin, M Che, P Sautet, H Toulhoat

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

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 languageEnglish
Pages (from-to)1005-1016
Number of pages12
JournalTopics in Catalysis
Volume52
Issue number8
DOIs
Publication statusPublished - Jul 2009

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