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北京石油化工学院2026年研究生招生接收调剂公告
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[求助] Pd-dop-CeO2

求助:
本人新学计算,想问一下在该文献中提到的Pd-dop的正方形平面结构如何由原来的八面体结构重构而来。
As the EXAFS study of Priolkar et al. suggested the existence of a stable structure with a lower Pd−O coordination, we carefully explored alternative structures of the Pd-doped CeO2 surface. This resulted in the identification of a stoichiometric Pd-dop-II structure shown in Figure 1, in which the Pd atom is coordinated in a square planar manner by four O atoms, i.e., one surface O atom, two subsurface O atom, and one O atom in the third atomic layer of CeO2 with respective Pd−O bond lengths of 1.92, 2.01, and 1.97 Å. This square planar Pd configuration can be obtained from the octahedral Pd-dop-I structure by a surface reconstruction, which involves a small barrier of only 0.53 eV. Pd-dop-I and Pd-dop-II are equally stable.
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  • 附件 1 : Stable_Pd-Doped_Ceria_Structures_for_CH4_Activation_and_CO_Oxidation.pdf
  • 2018-08-27 10:21:58, 2.94 M

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