Predicting A-Element Substitution and MXene Formation in Reactions Between MAX Phases and Molten Salts.

Jonas Björk, Johanna Rosen
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Abstract

Selective etching has emerged as a key method for synthesizing 2D materials, with the conversion of MAX phases to MXenes being by far the most widely studied and reported example. While traditional methods rely on etching in primarily acidic aqueous media, molten salts offer an intriguing alternative. However, the current understanding of MAX phase reactivity in molten salts is limited, restricting our ability to predict reaction outcomes. In this study, we present a computational framework that uses process-specific phase diagrams to model A-element substitution and MXene formation, as well as competing side reactions. Applying this approach to Ti3AlC2, V2AlC and Ti2AlN in ZnCl2 molten salt we reveal distinct reaction behaviors despite identical redox potentials of key processes. Our findings underscore the limitations of predicting reactions based solely on redox potentials and show that our model can capture key trends in MXene synthesis. Beyond MXenes, our methodology lays the groundwork for identifying new 2D materials accessible through molten salt etching.

预测MAX相与熔盐反应中a元素取代和MXene生成。
选择性蚀刻已成为合成二维材料的关键方法,其中MAX相到MXenes相的转换是迄今为止研究和报道最多的例子。传统的蚀刻方法主要依赖于酸性水介质,而熔盐提供了一个有趣的选择。然而,目前对熔融盐中MAX相反应性的了解有限,限制了我们预测反应结果的能力。在这项研究中,我们提出了一个计算框架,该框架使用特定于工艺的相图来模拟a元素取代和MXene形成,以及竞争的副反应。将此方法应用于ZnCl2熔盐中的Ti3AlC2, V2AlC和Ti2AlN,我们发现尽管关键过程的氧化还原电位相同,但反应行为却截然不同。我们的发现强调了仅基于氧化还原电位预测反应的局限性,并表明我们的模型可以捕捉到MXene合成的关键趋势。除了MXenes,我们的方法为通过熔盐蚀刻识别新的2D材料奠定了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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