Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

Guofeng Wang; M. A. Van Hove; P. N. Ross; M. I. Baskes

doi:10.1063/1.1781151

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

Guofeng Wang
, M. A. Van Hove
, P. N. Ross
, M. I. Baskes

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

61 Scopus citations

Abstract

The segregation of Pt atom to the surfaces of Pt-Re nanoparticles was investigated using the Monte Carlo method. The modified embedded-atom method potentials were developed for Pt-Re alloys. It was shown that the Pt ₇₅Re ₂₅ nanoparticles have disordered fcc configurations and the cubo-octahedral shapes while the Pt ₅₀Re ₅₀ and Pt ₂₅Re ₇₅ nanoparticles have disordered hcp configurations and truncated hexagonal bipyramidal shapes. The equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a Pt-enriched shell surrounding a Pt-deficient core due to the segregation process. The shells consists of 100 at.% of Pt atoms for fcc cubo-octahedral Pt ₇₅Re ₂₅.

Original language	English
Pages (from-to)	5410-5422
Number of pages	13
Journal	Journal of Chemical Physics
Volume	121
Issue number	11
DOIs	https://doi.org/10.1063/1.1781151
State	Published - Sep 15 2004

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title = "Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles",

abstract = "The segregation of Pt atom to the surfaces of Pt-Re nanoparticles was investigated using the Monte Carlo method. The modified embedded-atom method potentials were developed for Pt-Re alloys. It was shown that the Pt 75Re 25 nanoparticles have disordered fcc configurations and the cubo-octahedral shapes while the Pt 50Re 50 and Pt 25Re 75 nanoparticles have disordered hcp configurations and truncated hexagonal bipyramidal shapes. The equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a Pt-enriched shell surrounding a Pt-deficient core due to the segregation process. The shells consists of 100 at.\% of Pt atoms for fcc cubo-octahedral Pt 75Re 25.",

author = "Guofeng Wang and \{Van Hove\}, \{M. A.\} and Ross, \{P. N.\} and Baskes, \{M. I.\}",

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AU - Wang, Guofeng

AU - Van Hove, M. A.

AU - Ross, P. N.

AU - Baskes, M. I.

PY - 2004/9/15

Y1 - 2004/9/15

N2 - The segregation of Pt atom to the surfaces of Pt-Re nanoparticles was investigated using the Monte Carlo method. The modified embedded-atom method potentials were developed for Pt-Re alloys. It was shown that the Pt 75Re 25 nanoparticles have disordered fcc configurations and the cubo-octahedral shapes while the Pt 50Re 50 and Pt 25Re 75 nanoparticles have disordered hcp configurations and truncated hexagonal bipyramidal shapes. The equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a Pt-enriched shell surrounding a Pt-deficient core due to the segregation process. The shells consists of 100 at.% of Pt atoms for fcc cubo-octahedral Pt 75Re 25.

AB - The segregation of Pt atom to the surfaces of Pt-Re nanoparticles was investigated using the Monte Carlo method. The modified embedded-atom method potentials were developed for Pt-Re alloys. It was shown that the Pt 75Re 25 nanoparticles have disordered fcc configurations and the cubo-octahedral shapes while the Pt 50Re 50 and Pt 25Re 75 nanoparticles have disordered hcp configurations and truncated hexagonal bipyramidal shapes. The equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a Pt-enriched shell surrounding a Pt-deficient core due to the segregation process. The shells consists of 100 at.% of Pt atoms for fcc cubo-octahedral Pt 75Re 25.

UR - https://www.scopus.com/pages/publications/5044227166

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DO - 10.1063/1.1781151

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VL - 121

SP - 5410

EP - 5422

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

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