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Pd与CeO2(111)面的相互作用的第一性原理研究

路战胜 罗改霞 杨宗献

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Pd与CeO2(111)面的相互作用的第一性原理研究

路战胜, 罗改霞, 杨宗献
cstr: 32037.14.aps.56.5382

The Interaction between Pd and CeO2(111) surface: A first-principle study

Lu Zhan-Sheng, Luo Gai-Xia, Yang Zong-Xian
cstr: 32037.14.aps.56.5382
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  • 采用基于广义梯度近似的投影缀加平面波(projector augmented wave) 赝势和具有三维周期性边界条件的超晶胞模型,用第一性原理计算方法,计算并分析了Pd在CeO2(111)面上不同覆盖度时的吸附能,价键结构和局域电子结构. 考虑了单层Pd和1/4单层Pd两种覆盖度吸附的情况. 结果表明:1)在单层吸附时,Pd的最佳吸附位置是O的顶位偏向Ce的桥位;在1/4单层吸附时,Pd最易在O的桥位偏向次层O的顶位吸附.2) 单层覆盖度吸附时,吸附原子Pd之间的作用较强;1/4单
    The adsorption properties of Pd on CeO2(111) surface are studied using the first principle projector-augmented-wave (PAW) method based density functional theory (DFT) within generalized gradient approximation (GGA) and with the inclusion of on-site Coulomb interaction (DFT+U). It is found that there exist different adsorption features for different coverages of Pd: (1) For one monolayer (ML) Pd adsorption on CeO2(111) surface, Pd prefers to be adsorbed on the atop O site leaning toward the Ce-bridge site; while, for the 1/4 ML adsorption, Pd prefers to be adsorbed on the O-bridge site leaning toward the atop subsurface O site. (2) The interaction between the adsorbed Pd atoms is very strong when the coverage is one ML; on the other hand, there is almost no interaction between the Pd atoms for the 1/4 ML Pd adsorption, correspondingly, the interaction between Pd adatoms and CeO2(111) substrate is stronger for lower coverage adsorption (1/4 ML) than that for higher coverage adsorption (1 ML). (3) The adsorption of Pd disturbes the CeO2(111) surface structure in the vicinity of the adsorption site. (4) The Pd adsorption makes the Pd/CeO2 more active as compared with the clean CeO2(111) and bulk Pd metal, and there may exist some active sites at the Pd/CeO2 interface. These studies may lead to a better understanding for the Pd/CeO2 catalysts and give some hints to improve the efficiency of TWC.
    • 基金项目: 国家自然科学基金(批准号:10674042)和河南省高校杰出科研人才创新工程项目(批准号:HAIPURT#2007KYCX004)资助的课题.
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  • 文章访问数:  9448
  • PDF下载量:  1404
  • 被引次数: 0
出版历程
  • 收稿日期:  2006-12-13
  • 修回日期:  2007-03-02
  • 刊出日期:  2007-09-20

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