4.6 Article

Precursor-mediated adsorption of oxygen on the (111) surfaces of platinum-group metals

期刊

PHYSICAL REVIEW B
卷 62, 期 7, 页码 4744-4755

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.4744

关键词

-

向作者/读者索取更多资源

The dissociative adsorption of oxygen on the (111) surfaces of platinum, palladium, and nickel has been investigated using nb initio local-spin-density calculations. For all three surfaces, adsorption is shown to be precursor-mediated and the structural, energetic, vibrational and electronic properties of the precursors are in very good agreement with the available experimental information. The investigation of the transition states shows that on Pt and Pd the barriers for dissociation are comparable to (or at sufficiently high coverage even higher than) the desorption barriers. In combination with large energies for atomic adsorption, this also leads to a high barrier for associative desorption-in agreement with observation. In contrast, the dissociation barrier For O-2 on Ni(111) is low and occurs already for a less stretched molecule. The trends in molecular and atomic adsorption and in the dissociation barriers are discussed in relation to the geometric and electronic properties of the substrate and to the sticking probabilities observed in molecular-beam experiments.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据