A DFT study of the structures of N2O adsorbed on the Pd(110) surface

被引：53
作者：
Kokalj, A
Kobal, I
Matsushima, T
机构：
[1] Jozef Stefan Inst, SI-1001 Ljubljana, Slovenia
[2] Hokkaido Univ, Ctr Catalysis Res, Sapporo, Hokkaido 0600811, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 12期
关键词：
D O I：
10.1021/jp026672o
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 nitrous oxide N2O on the Pd(110) surface has been studied and characterized using density-functional theory. We found that N2O binds weakly to the surface in two alternative forms, either tilted with the terminal N atom attached to the surface or lying horizontally on the surface in the [001] direction. The adsorption on the on-top site is more stable than that on the bridge one. The horizontal form of N2O(a) is appropriate as the precursor of the inclined desorption of the product N-2 observed in the thermal decomposition of N2O(a).
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页码：2741 / 2747
页数：7
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