CO adsorption on Rh, Pd and Ag atoms deposited on the MgO surface: a comparative ab initio study

被引：47

作者：

Giordano, L

Del Vitto, A

Pacchioni, G

Ferrari, AM

机构：

[1] Univ Milan, Ist Nazl Fis Mat, Dipartimento Sci Mat, I-20125 Milan, Italy

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

来源：

SURFACE SCIENCE | 2003年 / 540卷 / 01期

关键词：

magnesium oxides; ab initio quantum chemical methods and calculations; rhodium; palladium; silver; chemisorption; carbon monoxide;

D O I：

10.1016/S0039-6028(03)00737-4

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 properties of CO molecules adsorbed on Rh, Pd, and Ag atoms supported on various sites of the MgO surface have been studied by means of a density functional cluster model approach. The metal atoms are stabilized with different binding energies on the regular and morphological defect sites of the surface. Among others we considered oxide anions, neutral and charged anion vacancies (F centers) located at terraces, steps, edges, and corners. CO is used as a probe molecule to characterize where the metal atoms are located. This is done by analyzing how the metal-CO binding energy and the C-O stretching frequency change as function of the substrate site where the metal atom is bound. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：63 / 75

页数：13

共 53 条

[51] TDS study of the bonding of CO and NO to vacuum-cleaved NiO(100) [J].