Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

详细信息    查看全文

• 作者：Carlos F. Sanz-Navarro ; Per-Olof &Aring ; strand ; De Chen ; Magnus R//pubs.acs.org/images/gifchars/oslash.gif" border="0">nning ; Adri C. T. van Duin ; Timo Jacob ; William A. Goddard ; III
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：February 21, 2008
• 年：2008
• 卷：112
• 期：7
• 页码：1392 - 1402
• 全文大小：888K
• 年卷期：v.112,no.7(February 21, 2008)
• ISSN：1520-5215

文摘

Molecular dynamics simulations have been performed with two reactive force fields to investigate the structureof a Pt₁₀₀ cluster adsorbed on the three distinct sides of a carbon platelet. A revised Reax force field for thecarbon-platinum system is presented. In the simulations, carbon platelet edges both with and without hydrogentermination have been studied. It is found that the initial mismatch between the atomic structure of the plateletegde and the adsorbed face of the Pt₁₀₀ cluster leads to a desorption of a few platinum atoms from the clusterand the subsequent restructuring of the cluster. Consequently, the average Pt-Pt bond length is enlarged inagreement with experimental results. This change in the bond length is supposed to play an important role inthe enhancement of the catalytic activity, which is demonstrated by studying the changes in the bond orderof the platinum atoms. We found an overall shift to lower values as well as a loss of the well-defined peakstructure in the bond-order distribution.