Document Type

Article

Publication Version

Published Version

Publication Date

7-15-2012

Journal or Book Title

Physical Review B

Volume

86

Issue

3

First Page

035438

DOI

10.1103/PhysRevB.86.035438

Abstract

By coupling a cluster expansion with density functional theory (DFT) calculations, we determine the configurational thermodynamics (site preferences and occupations) for alloyed nanoparticles (NPs) as functions of composition (c) and temperature (T), exemplified using a 55-atom Ag-Au truncated cuboctahedron NP. The c−T phase diagram for site occupations gives detailed design information for alloyed NP, especially the thermodynamically stable active sites for catalysis and how they change with stoichiometry and processing temperature. Generally, Ag prefers core and Au prefers shell, agreeing with our universal core-shell preference assessed from DFT impurity segregation energies but with interesting multishell configurations having specific active sites.

Comments

This article is from Phys. Rev. B 86, 03438 (2012), doi:10.1103/PhysRevB.86.035438. Posted with permisison.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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