Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles

Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic structures. However, compared with unary systems, alloy nanopar...

Full description

Saved in:
Bibliographic Details
Published in:Acta materialia 2012-07, Vol.60 (12), p.4908-4916
Main Authors: Yun, Kayoung, Cho, Yong-Hun, Cha, Pil-Ryung, Lee, Jaegab, Nam, Ho-Seok, Oh, Jung Soo, Choi, Jung-Hae, Lee, Seung-Cheol
Format: Article
Language:English
Subjects:
Applied sciences
Catalysis
Exact sciences and technology
Metals. Metallurgy
Molecular dynamics
Monte Carlo techniques
Nanoparticle
Nanostructure
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic structures. However, compared with unary systems, alloy nanoparticles present greater structural complexity with various compositional configurations, such as mixed-alloy, core–shell, and multishell structures. In this paper, we developed a unified empirical potential model for various Pt-based binary alloys, such as Pd–Pt, Cu–Pt, Au–Pt and Ag–Pt. Within this framework, we performed a series of Monte Carlo (MC) simulations that quantify the energetically favorable atomic arrangements of Pt-based alloy nanoparticles: an intermetallic compound structure for the Pd–Pt alloy, an onion-like multishell structure for the Cu–Pt alloy, and core–shell structures (Au@Pt and Ag@Pt) for the Au–Pt and Ag–Pt alloys. The equilibrium nanoparticle structures for the four alloy types were compared with each other, and the structural features can be interpreted in terms of the interplay of their material properties, such as the surface energy and heat of formation.
ISSN:1359-6454
1873-2453
DOI:10.1016/j.actamat.2012.05.032