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

Title
Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles
Authors
윤가영조용훈차필령이재갑남호석오정수최정혜이승철
Keywords
Nanostructure; Nanoparticle; Catalysis; Molecular dynamics; Monte Carlo techniques
Issue Date
2012-07
Publisher
Acta materialia
Citation
VOL 60, NO 12, 4908-4916
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/42764
ISSN
13596454
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