Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina

被引：30

作者：

De Vito, DA

Gilardoni, F

Kiwi-Minsker, L

Morgantini, PY

Porchet, S

Renken, A

Weber, J ^{[1
]}

机构：

[1] Univ Geneva, Dept Chem Phys, CH-1211 Geneva 4, Switzerland

[2] Swiss Fed Inst Technol, Inst Chem Engn, CH-1015 Lausanne, Switzerland

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 469卷

关键词：

density functional theory; cluster calculations; ab initio calculations; chemisorption; IR frequency shifts;

D O I：

10.1016/S0166-1280(98)00511-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of methanol on the (110) surface of gamma-alumina was investigated using both ab initio and density functional theory quantum chemical methods. A [Al3O9H10](+) cluster model comprising one tetrahedral and two octahedral aluminum cations were used to describe the surface and the mechanism of adsorption of methanol. This has allowed us to rationalize the stable structures of adsorbate and the mode of bonding. The IR frequency shifts between the gas phase and the adsorbed species were also calculated and they exhibit good agreement with experiment. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：7 / 14

页数：8

共 38 条

[1]

[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

[2] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].