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

doi:10.1007/s11244-009-9262-9

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

Department of Chemistry

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31 Citations (SciVal)

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
Pages (from-to)	1005-1016
Number of pages	12
Journal	Topics in Catalysis
Volume	52
Issue number	8
DOIs	https://doi.org/10.1007/s11244-009-9262-9
Publication status	Published - Jul 2009

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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.",

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

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AU - Chizallet, C

AU - Digne, M

AU - Arrouvel, Corinne

AU - Raybaud, P

AU - Delbecq, F

AU - Costentin, G

AU - Che, M

AU - Sautet, P

AU - Toulhoat, H

PY - 2009/7

Y1 - 2009/7

N2 - 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.

AB - 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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JO - Topics in Catalysis

JF - Topics in Catalysis

IS - 8

ER -

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

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