Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

Lin Li, Ask Hjorth Larsen, Nichols A. Romero, Vitali A. Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeff Greeley, Karsten Wedel Jacobsen, Jens K. Nørskov

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Abstract

In this paper, we use density functional theory (DFT) calculations on highly parallel computing resources to study size-dependent changes in the chemical and electronic properties of platinum (Pt) for a number of fixed freestanding clusters ranging from 13 to 1415 atoms, or 0.7–3.5 nm in diameter. We find that the surface catalytic properties of the clusters converge to the single crystal limit for clusters with as few as 147 atoms (1.6 nm). Recently published results for gold (Au) clusters showed analogous convergence with size. However, this convergence happened at larger sizes, because the Au d-states do not contribute to the density of states around the Fermi-level, and the observed level fluctuations were not significantly damped until the cluster reached ca. 560 atoms (2.7 nm) in size.
Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Volume4
Issue number1
Pages (from-to)222-226
Number of pages5
ISSN1948-7185
DOIs
Publication statusPublished - 2012

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