Theoretical investigation of the adsorption of carbon monoxide on small bimetallic LimCun (m,n ≤ 4) clusters

被引：5

作者：

Padilla-Campos, Luis ^{[1
]}

机构：

[1] Univ Antofagasta, Dept Quim, Fac Ciencias Basicas, Antofagasta, Chile

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 895卷 / 1-3期

关键词：

Lithium-copper cluster; CO adsorption; Quantum chemical calculations; COPPER CLUSTERS; CO; CHEMISORPTION; OXYGEN; ENERGIES; ATOMS; SIZE;

D O I：

10.1016/j.theochem.2008.10.011

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：

A theoretical study was carried out on the adsorption of carbon monoxide on small bimetallic LimCun (m,n <= 4) clusters and it was compared with the adsorption of CO on copper (Cu-n, n <= 8) clusters using density functional methods. The study of the CO-LimCun system is important to understand the promotion effects of alkali atoms on the copper surface participating in catalytic processes. Adsorption energies for the most stable adsorption systems, ranging from 5.9 to 17.9 kcal/mol were found, which represented very similar values to those calculated for the adsorption of CO on copper clusters in a previous study. Nevertheless, the reactivity of the CO molecule on bimetallic clusters is more favorable in the cases when m < n and Cu-Cu bonds are not broken. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：34 / 43

页数：10

共 42 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[3] Reaction dynamics of Nin (n=19 and 20) with D2:: Dependence on cluster size, temperature and initial rovibrational states of the molecule
Böyükata, M
Güvenç, ZB
Özçelik, S
Durmus, P
Jellinek, J
[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2005, 16 (02): : 295 - 308
[4] A quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO
Bredow, T
Pacchioni, G
[J]. SURFACE SCIENCE, 1999, 426 (01) : 106 - 122
[5] Comparison of static polarizabilities of Cun, Nan, and Lin (n≤9) clusters
Calaminici, P
Köster, AM
Vela, A
Jug, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (06) : 2199 - 2202
[6] Static polarizabilities of copper cluster monocarbonyls CunCO (n=2-13) and selectivity of CO adsorption on copper clusters
Cao, ZX
Wang, YJ
Zhu, J
Wu, W
Zhang, QN
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (37) : 9649 - 9654
[7] CARPENTER JE, 1988, J MOL STRUC-THEOCHEM, V46, P41, DOI 10.1016/0166-1280(88)80248-3
[8] Theoretical study of nitric oxide adsorption on Au clusters
Ding, XL
Li, ZY
Yang, JL
Hou, JG
Zhu, QS
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (06) : 2558 - 2562
[9] DOIG M, 1986, J CHEM PHYS, V86, P866
[10] Dunning T. H., 1977, MODERN THEORETICAL C, P1, DOI DOI 10.1007/978-1-4757-0887-5_1

← 1 2 3 4 5 →