Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations

被引：33
作者：
Chizallet, C. [1 ,2 ]
Digne, M. [1 ]
Arrouvel, C. [3 ]
Raybaud, P. [1 ]
Delbecq, F. [4 ,5 ]
Costentin, G. [2 ]
Che, M. [2 ]
Sautet, P. [4 ,5 ]
Toulhoat, H. [3 ]
机构：
[1] IFP Lyon, F-69360 Solaize, France
[2] Univ Paris 06, Lab React Surface, CNRS, UMR 7609, F-75005 Paris, France
[3] IFP, F-92852 Rueil Malmaison, France
[4] Ecole Normale Super Lyon, Inst Chim, Chim Lab, F-69364 Lyon 07, France
[5] Univ Lyon, CNRS, F-69364 Lyon 07, France
来源：
TOPICS IN CATALYSIS | 2009年 / 52卷 / 08期
关键词：
Hydroxyl group; MgO; gamma-Al2O3; TiO2-anatase; DFT; Ionicity; TRANSITION-METAL SULFIDES; GAMMA-ALUMINA; AB-INITIO; PHOTOLUMINESCENCE SPECTRA; ALDOL CONDENSATION; WATER-MOLECULES; HYDROXYL-GROUPS; SURFACE; CATALYSTS; ANATASE-TIO2;
D O I：
10.1007/s11244-009-9262-9
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The properties of hydroxyl groups on gamma-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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收藏
页码：1005 / 1016
页数：12
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