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
收藏
页码：63 / 75
页数：13
相关论文
共 53 条
[1]   Acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30):: one atom is enough! [J].
Abbet, S ;
Sanchez, A ;
Heiz, U ;
Schneider, WD ;
Ferrari, AM ;
Pacchioni, G ;
Rösch, N .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (14) :3453-3457
[2]   Pd1/MgO(100):: a model system in nanocatalysis [J].
Abbet, S ;
Ferrari, AM ;
Giordano, L ;
Pacchioni, G ;
Häkkinen, H ;
Landman, U ;
Heiz, U .
SURFACE SCIENCE, 2002, 514 (1-3) :249-255
[3]   Identification of defect sites on MgO(100) thin films by decoration with Pd atoms and studying CO adsorption properties [J].
Abbet, S ;
Riedo, E ;
Brune, H ;
Heiz, U ;
Ferrari, AM ;
Giordano, L ;
Pacchioni, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (25) :6172-6178
[4]   CO oxidation on a single Pd atom supported on magnesia [J].
Abbet, S ;
Heiz, U ;
Häkkinen, H ;
Landman, U .
PHYSICAL REVIEW LETTERS, 2001, 86 (26) :5950-5953
[5]   Tuning the selectivity of acetylene polymerization atom by atom [J].
Abbet, S ;
Sanchez, A ;
Heiz, U ;
Schneider, WD .
JOURNAL OF CATALYSIS, 2001, 198 (01) :122-127
[6]   Size-effects in the acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30) [J].
Abbet, S ;
Sanchez, A ;
Heiz, U ;
Schneider, WD ;
Ferrari, AM ;
Pacchioni, G ;
Rösch, N .
SURFACE SCIENCE, 2000, 454 (01) :984-989
[7]   Observation of ligand effects during alkene hydrogenation catalysed by supported metal clusters [J].
Argo, AM ;
Odzak, JF ;
Lai, FS ;
Gates, BC .
NATURE, 2002, 415 (6872) :623-626
[8]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[9]   The impact of nanoscience on heterogeneous catalysis [J].
Bell, AT .
SCIENCE, 2003, 299 (5613) :1688-1691
[10]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
123456