Oxygen atom adsorption and diffusion on Pd low-index surfaces and (311) stepped surface

被引：0

作者：

Wang, ZX ^{[1
]}

Jia, XF ^{[1
]}

Tian, FH ^{[1
]}

Chen, SG ^{[1
]}

机构：

[1] Shandong Normal Univ, Dept Chem, Jinan 250014, Shandong, Peoples R China

来源：

CHINESE JOURNAL OF CHEMISTRY | 2004年 / 22卷 / 02期

关键词：

5-MP; O adsorption on Pd surface; step defect surface; O/Pd (311) system;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The 5-parameter Morse potential (5-MP for short) of the interaction system between an oxygen atom and palladium surface clusters was constructed. The adsorption and diffusion of an oxygen atom on low index surfaces Pd (100), Pd (111), Pd (110) and Pd (311) stepped surface were investigated in detail with 5-MP. It is found that fcc and hcp sites on the (111) surface and (111) microfacets; are equivalent. The calculation results show that O atom adsorbs in the three-fold hollow site, and the long-bridge site is a stable site both in regular Pd (110) surface and in the (1 X 2) missing-row reconstruction structure. Moreover, in the study of O-Pd (311) surface system. We conclude that there are two stable adsorption states (four-fold site: H4, three-fold site: Hh) on O-Pd (311) surface and the three-fold site (Hf) is the metastable adsorption. At low coverage oxygen atom favors the four-fold hollow site (1-14).

引用

页码：152 / 158

页数：7

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