Theoretical Study of Atomic Oxygen on Gold Surface by H眉ckel Theory and DFT Calculations
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- 作者：Keju Sun ; Masanori Kohyama ; Shingo Tanaka ; Seiji Takeda
- 刊名：The Journal of Physical Chemistry A
- 出版年：2012
- 出版时间：September 27, 2012
- 年：2012
- 卷：116
- 期：38
- 页码：9568-9573
- 全文大小：347K
- 年卷期：v.116,no.38(September 27, 2012)
- ISSN：1520-5215
文摘
It is fundamental to understand the behavior of atomic oxygen on gold surfaces so as to elucidate the mechanism of nano gold catalysts for low-temperature CO oxidation reactions since the atomic oxygen on gold system is an important intermediate involved in both the processes of O2 dissociation and CO oxidation. We performed theoretical analysis of atomic oxygen adsorption on gold by using H眉ckel theory. It is found that formation of linear O鈥揂u鈥揙 structure on Au surfaces greatly stabilizes the atomic oxygen adsorption due to stronger bond energy and bond order, which is confirmed subsequently by density functional theory (DFT) calculations. The linear O鈥揂u鈥揙 structure may explain the surprising first order kinetics behavior of O2 desorption from gold surfaces. This view of the linear O鈥揂u鈥揙 structure as the natural adsorption status is quite different from the conventional view, which may lead to new understanding toward the reaction mechanism of low-temperature CO oxidation reaction on nano gold catalysts.