Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface

Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface

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...

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Veröffentlicht in:Chinese journal of chemistry 2004-02, Vol.22 (2), p.152-158
Hauptverfasser: Wang, Ze-Xin, Jia, Xiang-Feng, Tian, Feng-Hui, Chen, Shou-Gang
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Sprache:eng
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5-MP
O adsorption on Pd surface
O/Pd system
step defect surface
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container_issue 2
container_start_page 152
container_title Chinese journal of chemistry
container_volume 22
creator Wang, Ze-Xin
Jia, Xiang-Feng
Tian, Feng-Hui
Chen, Shou-Gang
description 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 (1×2) 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: Hn) 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 (H4).
doi_str_mv 10.1002/cjoc.20040220209
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O adsorption on Pd surface
O/Pd system
step defect surface
title Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface
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