Categorization of atomic mixing patterns in bimetallic nanoparticles by the energy competition.,Physical Chemistry Chemical Physics

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Categorization of atomic mixing patterns in bimetallic nanoparticles by the energy competition.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-04-02 , DOI: 10.1039/c9cp06967d
Kayoung Yun ₁ , Ho-Seok Nam ₂ , Seungchul Kim ₁

Affiliation

The superior properties of bimetallic nanoparticles are strongly related to their morphology. A better understanding of the morphological details would be the first step to design bimetallic nanoparticles for target applications. In this study, we discussed three possible categories of the atomic mixing patterns of bimetallic nanoparticles using the concept of competition between bond energy and surface energy. The categorization was confirmed with the thermodynamically stable structures of AgPt, AuPt, CuPt, PdPt, AgPd, AuPd, and CuPd obtained using Monte Carlo simulations. This work also proposed the phase diagrams of AuPt, CuPt, and PdPt nanoparticles, which displayed the details of atomic arrangements depending on the changes in size and atomic composition. The population in low-coordination sites and temperature effects were also intensively studied. The comprehensive understanding of these factors would facilitate the rational design and wide applications of bimetallic nanoparticles.

中文翻译：

通过能量竞争对双金属纳米粒子中的原子混合模式进行分类。

双金属纳米颗粒的优异性能与其形态密切相关。更好地了解形态学细节将是设计用于目标应用的双金属纳米颗粒的第一步。在这项研究中，我们使用键能和表面能之间的竞争概念讨论了双金属纳米粒子的原子混合模式的三种可能类别。使用蒙特卡罗模拟获得的AgPt，AuPt，CuPt，PdPt，AgPd，AuPd和CuPd的热力学稳定结构证实了该分类。这项工作还提出了AuPt，CuPt和PdPt纳米颗粒的相图，这些相图根据大小和原子组成的变化显示了原子排列的细节。还对低协调位点的种群和温度效应进行了深入研究。对这些因素的全面理解将有助于双金属纳米颗粒的合理设计和广泛应用。

更新日期：2020-04-15

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