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用于捕捉多金属合金纳米颗粒中尺寸依赖性表面偏析的广义纳米热力学模型。

Generalized nano-thermodynamic model for capturing size-dependent surface segregation in multi-metal alloy nanoparticles.

作者信息

Divi Srikanth, Chatterjee Abhijit

机构信息

Department of Chemical Engineering, Indian Institute of Technology Bombay Mumbai India - 400076

出版信息

RSC Adv. 2018 Mar 14;8(19):10409-10424. doi: 10.1039/c8ra00945g. eCollection 2018 Mar 13.

DOI:10.1039/c8ra00945g
PMID:35547658
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9087905/
Abstract

Multi-metal alloy nanoparticles (NPs) offer new avenues for exploration and design of nanoscale-properties, , catalytic, electronic and optical properties, by virtue of their tunable composition. A method that can aid such exploration by accurately predicting the size-, shape- and composition-dependent elemental distribution associated with nanomaterials is crucially missing. A nano-thermodynamic model based on distribution coefficients is introduced to fill this gap. is employed to predict surface segregation in NPs as a function of the NP size and composition. Interestingly, we find to be independent of size for NPs beyond 2 nm. This key finding motivates the construction of thermodynamic tables for distribution coefficients using segregation observed with one or more NP sizes. The tables can enable accurate prediction of phase diagrams for nanomaterials across a wide-range of sizes. Key concepts of this new theory are demonstrated with Au-Pt-Pd, Ag-Au-Pd and Ni-Pt-Pd, which are found to exhibit complex size-dependent segregation behavior for 2-6 nm NPs and relatively weaker size-dependence beyond 6 nm. Numerically well-converged values of are calculated for small NPs using Monte Carlo simulations in the canonical ensemble. Simulations are based on an embedded atom method (EAM) potential for metal alloys.

摘要

多金属合金纳米颗粒（NPs）凭借其可调谐的成分，为纳米尺度特性（如催化、电子和光学特性）的探索和设计提供了新途径。目前迫切需要一种能够通过准确预测与纳米材料相关的尺寸、形状和成分依赖的元素分布来辅助这种探索的方法。本文引入了一种基于分配系数的纳米热力学模型来填补这一空白。该模型用于预测纳米颗粒中的表面偏析，作为纳米颗粒尺寸和成分的函数。有趣的是，我们发现对于直径超过2nm的纳米颗粒，该系数与尺寸无关。这一关键发现促使我们利用一种或多种纳米颗粒尺寸下观察到的偏析现象来构建分配系数的热力学表。这些表格能够准确预测各种尺寸纳米材料的相图。本文以Au-Pt-Pd、Ag-Au-Pd和Ni-Pt-Pd为例展示了这一新理论的关键概念，发现这些合金体系中2-6nm的纳米颗粒表现出复杂的尺寸依赖偏析行为，而在6nm以上尺寸依赖性相对较弱。对于小尺寸纳米颗粒，使用正则系综中的蒙特卡罗模拟计算出了数值上收敛良好的分配系数值。模拟基于金属合金的嵌入原子法（EAM）势。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2129/9087905/79a2975d8178/c8ra00945g-f14.jpg
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