Catalytic oxidation of CO on Pd(111)

被引：38

作者：

Salo, P ^{[1
]}

Honkala, K

Alatalo, M

Laasonen, K

机构：

[1] Aalto Univ, Helsinki Univ Technol, Helsinki Inst Phys, POB 1100, FIN-02015 Espoo, Finland

[2] Aalto Univ, Phys Lab, FIN-02015 Espoo, Finland

[3] Univ Oulu, Dept Chem, FIN-90014 Oulu, Finland

来源：

SURFACE SCIENCE | 2002年 / 516卷 / 03期

基金：

芬兰科学院;

关键词：

carbon monoxide; catalysis; computer simulations; density functional calculations; low index single crystal surfaces; oxidation; palladium; surface electronic phenomena (work function; surface potential; surface states; etc.);

D O I：

10.1016/S0039-6028(02)01965-9

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：

We have performed an extensive ab initio study for CO oxidation on the Pd(1 1 1) surface. Our results indicate that in spite of a different initial configuration, the oxidation obeys a similar mechanism as on other transition metal surfaces, yet the actual reaction paths differ. Our analysis reveals that even though several apparent candidates for the reaction channel exist, only the one with CO and 0 initially at the fee hollow sites is favored while the other possible initial configurations act as precursor states for CO oxidation. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：247 / 253

页数：7

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