Theoretical study of atomic oxygen adsorption on the chlorine-modified Ag(111) surface

被引：16
|
作者：
Jia, LL [1 ]
Wang, Y [1 ]
Fan, KN [1 ]
机构：
[1] Fudan Univ, Dept Chem, Ctr Theoret Chem Phys, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 16期
关键词：
D O I：
10.1021/jp027666v
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 oxygen on the clean, chlorine-modified Ag(l 11) surface has been investigated by the ab initio pseudopotential total energy method based on density functional theory. The effects of chlorine on the adsorption of oxygen and the diffusion of surface oxygen have been studied. From the theoretical adsorption energies and structures of the adsorbate-surface system, we found that the existence of chlorine increases the adsorption energy of oxygen. Since the adsorbed chlorine atom will occupy the stable adsorption site for the oxygen atom, it will lead to the reduced adsorption of oxygen. We have calculated the barrier for the diffusion of atomic oxygen on the silver surfaces, and the results show that the diffusion of the surface oxygen atoms into bulk Ag is easier on the chlorine-modified Ag(l 11) surface than on the clean surface.
引用
收藏
页码：3813 / 3819
页数：7
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