Reactivity of a stepped surface - NO dissociation on Pd(211)

被引：59

作者：

Hammer, B ^{[1
]}

机构：

[1] Univ Aalborg, Inst Phys, DK-9220 Aalborg, Denmark

来源：

FARADAY DISCUSSIONS | 1998年 / 110卷

关键词：

D O I：

10.1039/a801126e

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：

Pathways for the dissociative adsorption of NO on the planar Pd(lll) and the stepped Pd(211) surfaces are calculated using density functional theory. The pathways with the smallest energy barriers for the dissociation are found to be very similar on the two types of Pd surfaces. The stepped surface exhibits the smallest energy barrier, because this surface binds the molecular NO and the atomic N and O, more strongly than does the flat surface.

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页码：323 / 333

页数：11

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