Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles
- Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles
- 윤가영; 조용훈; 차필령; 이재갑; 남호석; 오정수; 최정혜; 이승철
- Nanostructure; Nanoparticle; Catalysis; Molecular dynamics; Monte Carlo techniques
- Issue Date
- Acta materialia
- VOL 60, NO 12, 4908-4916
- 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.
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