Monitoring Amine Intercalation in H3Sb3P2O14 Thin Films Based on Real-Time X-ray Diffraction Data Analysis,Chemistry of Materials

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Monitoring Amine Intercalation in H3Sb3P2O14 Thin Films Based on Real-Time X-ray Diffraction Data Analysis
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-01-23 , DOI: 10.1021/acs.chemmater.2c02394
Marie Däntl _{1,

2} , Johannes Maschita _{1,

2} , Peter Wochner ₁ , Alberto Jiménez-Solano ₁ , Hugo A. Vignolo-González _{1,

2} , Daniel Putzky ₁ , Robert E. Dinnebier ₁ , Sebastian Bette ₁ , Bettina V. Lotsch _{1,

2,

3}

Affiliation

Thin films comprised of 2D materials have attracted significant attention, as they can be assembled into novel functional materials. However, to further enhance their application scope, it is necessary to harvest the large property space of 2D materials by fine-tuning them on a molecular level, e.g., by intercalation. In order to fully exploit the potential of intercalated 2D materials and design their properties, it is vital to gain a fundamental understanding of the underlying intercalation mechanism. In this work, we present a method for the quantitative analysis of changes in the peak profile and position observed by in situ synchrotron measurements upon the intercalation of the guest molecule into the layered host. We do this by monitoring the intercalation of n-butylamine (3 M in ethanol) into a H₃Sb₃P₂O₁₄ thin film in real time. Our approach includes a state-of-the-art recursive supercell approach that accounts for peak broadening and shifting caused by randomly occurring intercalation, which enabled quantitative Rietveld refinements of the XRD patterns obtained during the interstratification process. This allowed us to reveal the transient formation of intermediates and the critical role of ethanol, which acts as a vehicle for amine intercalation into the layered host.

中文翻译：

基于实时 X 射线衍射数据分析监测 H3Sb3P2O14 薄膜中的胺嵌入

由二维材料组成的薄膜引起了极大的关注，因为它们可以组装成新型功能材料。然而，为了进一步扩大它们的应用范围，有必要通过在分子水平上对其进行微调（例如，通过插层）来收获二维材料的大属性空间。为了充分利用插层二维材料的潜力并设计它们的特性，对底层插层机制有一个基本的了解是至关重要的。在这项工作中，我们提出了一种定量分析通过原位同步加速器测量在客体分子插入分层主体时观察到的峰分布和位置变化的方法。我们通过监测n的嵌入来做到这一点-丁胺（乙醇中的 3 M）实时转化为 H ₃ Sb ₃ P ₂ O _14薄膜。我们的方法包括最先进的递归超晶胞方法，该方法解释了由随机发生的插层引起的峰展宽和移动，从而能够对在层间化过程中获得的 XRD 模式进行定量 Rietveld 改进。这使我们能够揭示中间体的瞬时形成和乙醇的关键作用，乙醇作为胺嵌入层状宿主的载体。

更新日期：2023-01-23

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