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1618582 
Journal Article 
Isopropanol adsorption on gamma-Al2O3 surfaces: A computational study 
Feng, G; Huo, CF; Deng, CMei; Huang, L; Li, YW; Wang, J; Jiao, H 
2009 
Yes 
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 
304 
1-2 
58-64 
WOS:000266213600010 
The adsorption of isopropanol on the clean and hydrated
gamma-Al2O3 (1 0 0) and (1 1 0) surfaces was investigated at the level of density functional
theory. It is found that isopropanol interacts with the gamma-Al2O3 surface via its -OH group.
The most stable adsorption site on the (1 0 0) and (1 1 0) surfaces is Al(3) and Al(4),
respectively, with the -OH group of isopropanol orientated to surface oxygen atom. The computed
adsorption energies correlate well with the energy level of the surface Lewis sites. On the (1 0
0) surface with OH coverage of 8.8, Al(5) is the most stable adsorption site. On the (1 1 0)
surface with OH coverages of 8.9 and 11.8, Al(2) and Al(1) are the available sites for
adsorption. It is to note that water has much larger adsorption energies than isopropanol on both
surfaces. (C) 2009 Elsevier B.V. All rights reserved. 
Isopropanol; Adsorption; gamma-Al2O3; DFT