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Configurational thermodynamics of alloyed nanoparticles with adsorbates.

Authors
Type
Published Article
Journal
Nano Letters
1530-6992
Publisher
American Chemical Society
Publication Date
Volume
14
Issue
12
Pages
7077–7084
Identifiers
DOI: 10.1021/nl503519m
PMID: 25411918
Source
Medline
Keywords
License
Unknown

Abstract

Changes in the chemical configuration of alloyed nanoparticle (NP) catalysts induced by adsorbates under working conditions, such as reversal in core-shell preference, are crucial to understand and design NP functionality. We extend the cluster expansion method to predict the configurational thermodynamics of alloyed NPs with adsorbates based on density functional theory data. Exemplified with PdRh NPs having O-coverage up to a monolayer, we fully detail the core-shell behavior across the entire range of NP composition and O-coverage with quantitative agreement to in situ experimental data. Optimally fitted cluster interactions in the heterogeneous system are the key to enable quantitative Monte Carlo simulations and design.

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