Site preference of CO chemisorbed on Pt(111) from density functional calculations

阅读量:

46

摘要:

Chemisorption of carbon monoxide on monocoordinated and tricoordinated sites of Pt(1 1 1) is studied using various computational methods based on density functional theory and a series of cluster and periodic models. Calculated results for geometries and binding energies are provided. We demonstrate that both types of models, irrespective of the density functional approximation used, always favour CO adsorption at the threefold coordinated hollow site instead of on-top, monocoordinated CO, as already suggested in the paper of Feibelman et al. [J. Phys. Chem. B 105 (2001) 4018]. This is at variance with experimental evidence and indicates a possible limitation of common approximate density functional theory methods. It is shown that small clusters, that do not correctly describe the substrate environment of the active site, are not adequate models to obtain adsorption energies or adsorption energy differences. However, with increasing cluster size, cluster results are very close to results of periodic calculations. The new insight is that hybrid functionals including a part of the exact exchange decrease the energy difference between the two positions, suggesting a stabilization of the on top site relative to the threefold hollow site in the limit of extended models. Arguments are presented that the energetic preference of the threefold hollow site is due to an inadequate description of the HOMO–LUMO gap.

展开

DOI:

10.1016/S0039-6028(03)00307-8

被引量:

176

年份:

2003

通过文献互助平台发起求助,成功后即可免费获取论文全文。

我们已与文献出版商建立了直接购买合作。

你可以通过身份认证进行实名认证,认证成功后本次下载的费用将由您所在的图书馆支付

您可以直接购买此文献,1~5分钟即可下载全文,部分资源由于网络原因可能需要更长时间,请您耐心等待哦~

身份认证 全文购买

相似文献

参考文献

引证文献

来源期刊

引用走势

2006
被引量:34

辅助模式

0

引用

文献可以批量引用啦~
欢迎点我试用!

关于我们

百度学术集成海量学术资源,融合人工智能、深度学习、大数据分析等技术,为科研工作者提供全面快捷的学术服务。在这里我们保持学习的态度,不忘初心,砥砺前行。
了解更多>>

友情链接

百度云百度翻译

联系我们

合作与服务

期刊合作 图书馆合作 下载产品手册

©2025 Baidu 百度学术声明 使用百度前必读

引用