TY - JOUR
T1 - Insights into the geometry, stability and vibrational properties of OH groups on -Al2O3, TiO2-anatase and MgO from DFT calculations
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.
UR - http://www.scopus.com/inward/record.url?scp=77955567469&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1007/s11244-009-9262-9
U2 - 10.1007/s11244-009-9262-9
DO - 10.1007/s11244-009-9262-9
M3 - Article
SN - 1022-5528
VL - 52
SP - 1005
EP - 1016
JO - Topics in Catalysis
JF - Topics in Catalysis
IS - 8
ER -