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• W1990353950 abstract "Activation barriers for O–O dissociation on the cluster edges are reduced in one order of magnitude respect to those on the center of the cluster. OOH dissociation on Pt 2 , Pt 3 , Pt 4 , Pt 7 and Pt 12 clusters is studied using density functional theory. The activation energy varies widely with the size and geometry of the clusters, from 2.23 kcal/mol for Pt 2 to 13.9 kcal/mol for Pt 12 . Calculations on a single-layer Pt 12 used to emulate surface, edge, and corners of Pt(1 1 1) nanoparticles reveal that the energy barrier depends significantly on the adsorbate position on the cluster. The edge adsorption sites exhibit the highest catalytic activity. A correlation between the activation energy and the Pt–Pt distance suggests that the dissociation reaction can be facilitated by increasing the Pt–Pt distance." @default.
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• W1990353950 date "2007-10-01" @default.
• W1990353950 modified "2023-10-18" @default.
• W1990353950 title "OOH dissociation on Pt clusters" @default.
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• W1990353950 doi "https://doi.org/10.1016/j.cplett.2007.09.034" @default.
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