N2O interaction with Pd(110):: cluster vs. slab model

被引：5

作者：

Kokalj, A ^{[1
]}

机构：

[1] Jozef Stefan Inst, Dept Phys & Organ Chem, SI-1000 Ljubljana, Slovenia

来源：

SURFACE SCIENCE | 2003年 / 532卷

关键词：

density functional calculations; computer simulations; chemisorption; catalysis; surface chemical reaction; palladium; nitrogen molecule; nitrogen oxides; single crystal surfaces;

D O I：

10.1016/S0039-6028(03)00460-6

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 Pd(110) has been studied with density-functional theory using cluster and slab models of the surface. The slab model predicts that the N2O is bonded weakly to the surface forming two different adsorbed moieties, with N2O either adsorbed in a tilted form with the terminal N atom attached to the surface, or lying horizontally on the surface in the [0 0 1] direction. Small cluster models predict larger binding energies and correspondingly shorter N2O-to-substrate distances. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：213 / 220

页数：8

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