期刊
ACTA MATERIALIA
卷 60, 期 12, 页码 4908-4916出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2012.05.032
关键词
Nanostructure; Nanoparticle; Catalysis; Molecular dynamics; Monte Carlo techniques
资金
- ERC program [R11-2005-048-00000-0]
- Priority Research Centers Program [2009-0093814]
- Nano R&D program through the National Research Foundation (NRF) [2011-0019162]
- Ministry of Education, Science and Technology (MEST) of Korea
- Future Research program [2E22121]
- Korea Institute of Science and Technology
- faculty research program of Kookmin University in Korea
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. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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