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A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles

Lin, Cheng-Xian and Sekachev, Mikhail and Hu, Zhiyu and Dareing, Don (2010) A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles. Journal of Nanoparticle Research, 12 (3). pp. 865-876.

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Abstract

In this article, various energies and geometries of pure platinum nanoparticles and those of platinum nanoparticles with adsorbed OH were investigated. Fourteen different platinum clusters of 3–40 atoms were studied using spin-unrestricted density functional theory (DFT) with a double numerical plus polarization basis set. This range of sizes gave enough information for establishing the general trends that were the primary goal of the study. Three different shapes of platinum clusters were presented, and the effect of cluster size on binding energy, total energy, and HOMO–LUMO energy gap was investigated. Subsequently, same calculations were performed for those selected Pt clusters with OH adsorbate on the surface. The results show that the stability of both the pure clusters and the clusters with adsorbed OH molecule increases with an increase of cluster size. This fact indicates that direct influence of the size of Pt cluster on the reaction rate is possible, and the understanding of how cluster size would affect binding energy is important. As expected, the effect of cluster size on total energy of molecule was shown to be a linear function independent of cluster type. We also found that optimized (stable) Pt clusters were bigger in size than that of the initial clusters, or clusters with bulk geometry.

Item Type:Article
ID Code:8455
Deposited By:Prof. Alexey Ivanov
Deposited On:05 Dec 2010 20:31
Last Modified:06 Dec 2010 11:26

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