Melting mechanisms of Pt-based multimetallic spherical nanoparticles by molecular dynamics simulation

被引：9
作者：
Cheng, Chun-Yu [1 ]
Guo, Yuan-Yuan [1 ]
Zou, Yi-Ming [1 ]
Ong, Amanda Jiamin [1 ]
Tok, Alfred Iing Yoong [1 ]
Li, Shuzhou [1 ]
机构：
[1] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore
来源：
RARE METALS | 2023年 / 42卷 / 02期
关键词：
Molecular dynamics (MD); Melting mechanism; Pt-based; Multimetallic; Heterogeneous structure; CORE-SHELL; BIMETALLIC NANODENDRITES; CATALYSTS; BEHAVIOR; METHANOL; MODELS;
D O I：
10.1007/s12598-022-02160-5
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The melting mechanisms of Pt-based multimetallic nanoparticles (NPs) are important to help determine their optimal melting processes. To understand the melting and coalescence behaviors of heterogeneous NPs (Pd-Pt NPs) with various sizes and compositions, molecular dynamics (MD) simulation was employed. The MD results for larger Pd-Pt NPs with an effective diameter of 4.6-7.8 nm show that PtPd alloy can form at Pd/Pt interface before Pd NP melted completely, while for Pt-core/Pdshell NP and Pd-core/Pt-shell NP, PtPd alloy formed only after Pd portion melted completely. For smaller Pd-Pt NPs with an effective diameter of 2.5-4.0 nm, PdPt alloy is not formed until both Pd and Pt NPs melted completely. Besides, the coalescence process of Pd-Pt NPs depends on the melting temperature of Pt NP when Pt composition is higher than 20 at%. Furthermore, the melting mechanisms of Pd/Pt/Ir trimetallic NPs are investigated. A two-step melting process occurs in Pd-Pt-Ir NPs and Ir-core/Ptshell/Pd-shell NP, and the melting sequence of Pd-core/Ptshell/Tr-shell NP and Pt-core/Pd-shell/Ir-shell NP is different from Pd/Pt bimetallic NPs.
引用
收藏
页码：406 / 417
页数：12
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