| 查看: 547 | 回复: 0 | ||
[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. |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Stable_Pd-Doped_Ceria_Structures_for_CH4_Activation_and_CO_Oxidation.pdf
2018-08-27 10:21:58, 2.94 M
» 猜你喜欢
26申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有1人回复
-
如何从铁电相到顺电相。
已经有1人回复
-
物理学I论文润色/翻译怎么收费?
已经有114人回复
-
各位大佬，求一份最新Wien2k版本作为学习用途
已经有0人回复
-
南科大活性流体和软物质课题组诚招2027级博士、硕士研究生和博后
已经有38人回复
-
瑞典林雪平大学博士后招聘｜PEC Water Splitting 方向
已经有24人回复
-
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
PVA溶解
已经有1人回复
-
基金申请
已经有44人回复