Prediction of Enhanced Dimerization inside Dilute Alloy Nanoparticles
Journal Title: International Journal of Nanomaterials, Nanotechnology and Nanomedicine - Year 2017, Vol 3, Issue 1
Abstract
According to a unique nano-confinement effect of entropic origin, predicted by us several years ago for the equilibrium state of chemical reactions, the equilibrium-constant and extent are greatly enhanced depending on the small number of molecules involved, and for many reactions also on the nano-space size. This work explored the validity of this effect in the case of elemental dimerization reactions within dilute alloy nanoparticles with separation tendency, Pd – Ir cuboctahedra in particular. Employing a simple model for the system energetics, computations based on the exact canonical partition-function reveal nano-confinement induced Ir2 dimer stabilization within Pd surface segregated nanoparticles, reflected e.g., by up to ~ 60% increased dimerization extent and by doubling of the 1n KD vs. 1/T slope, as compared to the macroscopic thermodynamic limit. The dual role of the configurational entropy, namely mixing of Ir/Ir2 vs. Pd/Ir is elucidated. Study based on more elaborate energetic models is desirable as the next step of this research.
Authors and Affiliations
Polak Micha, Rubinovich Leonid
Keywords
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- EP ID EP335398
- DOI 10.17352/2455-3492.000017
- Views 55
- Downloads 0
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