A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles |
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Authors: | Cheng-Xian Lin Mikhail Sekachev Zhiyu Hu and Don Dareing |
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Institution: | (1) The Department of Mechanical, Aerospace, and Biomedical Engineering, The University of Tennessee, Perkins Hall, 1506 Middle Drive, Knoxville, TN 37996-2030, USA;(2) Biosciences Division, The Oak Ridge National Laboratory, One bethel Valley Road, MS-6123, P.O. Box 2008, Oak Ridge, TN 37831-6123, USA |
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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. |
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