ADSORPTION AND DISSOCIATION OF CO ON NI(111) AND STEPPED NI(111) - AN EXTENDED HUCKEL MOLECULAR-ORBITAL INVESTIGATION

被引：18

作者：

VANLANGEVELD, AD ^{[1
]}

DEKOSTER, A ^{[1
]}

VANSANTEN, RA ^{[1
]}

机构：

[1] EINDHOVEN UNIV TECHNOL,FAC CHEM ENGN,INORGAN CHEM & CATALYSIS LAB,POB 513,5600 MB EINDHOVEN,NETHERLANDS

来源：

SURFACE SCIENCE | 1990年 / 225卷 / 1-2期

关键词：

D O I：

10.1016/0039-6028(90)90432-8

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 atom superposition and electron delocalization molecular orbital (ASED-MO) method has been used to describe the adsorption of C, O and CO on a Ni(111) surface. Various reaction paths for CO dissociation have been investigated, resulting in a mechanism with an activation energy nearly equal to the adsorption energy. The influence of a monoatomic step with (110) geometry on the heat of adsorption, the structure of the adsorbate substrate complex, and the activation energy of CO dissociation has been investigated. The results suggest that a new type of chemisorption complex can be formed of which the activation energy for dissociation is 34% lower than on the (111) plane. The heat of adsorption of this complex is almost equal to that on the Ni(111) terrace. © 1990.

引用

页码：143 / 150

页数：8

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