A comparison of N-2 and CO adsorption on Ru(001)

被引：33
|
作者：
Mortensen, JJ [1 ]
Morikawa, Y [1 ]
Hammer, B [1 ]
Norskov, JK [1 ]
机构：
[1] NATL INST ADV INTERDISCIPLINARY RES,JOINT RES CTR ATOM TECHNOL,TSUKUBA,IBARAKI 305,JAPAN
来源：
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1997年 / 198卷
关键词：
molecular chemisorption; Ru(001); density functional calculations; models of chemisorption; CO; N-2;
D O I：
10.1524/zpch.1997.198.Part_1_2.113
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 of N-2 and CO on Ru(001) has been investigated through density functional theory calculations for the ordered (root 3 x root 3)R30 degrees structure. Calculated vibrational frequencies, geometry and adsorption energies of the two systems agree well with experiment. ment. We explain the large difference in adsorption energy for the two molecules, using a simple model involving the coupling between the Ru d states and the molecular 2 pi and 5 sigma states.
引用
收藏
页码：113 / 122
页数：10
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