Probing Molecular Interactions at MXene–Organic Heterointerfaces,Chemistry of Materials

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Probing Molecular Interactions at MXene–Organic Heterointerfaces
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.chemmater.0c02662
Muhammad Boota ₁ , Chi Chen _{1,

2} , Long Yang ₃ , Alexander I. Kolesnikov ₄ , Naresh C. Osti ₄ , William Porzio ₅ , Luisa Barba ₆ , Jianjun Jiang ₂

Affiliation

Here, using a combined theoretical and experimental approach, we have investigated the interaction mechanism of titanium carbide MXene with a variety of organic molecules whose end groups are O, S, N, and tertiary amines. All organic molecules intercalated between MXene layers; however, layer expansion followed the end group of the organic molecules. A broad range of optical spectroscopies confirmed that the nature of interactions/reactions of titanium carbide MXene with organic molecules is also end group-dependent that involve a variety of complex interactions between MXene and organic molecules such as electrostatic interactions, polymerization, strong binding, and in some cases catalytic decomposition of the organic molecules. First-principles calculations revealed that organic molecules tend to stay flat on the MXene surface during molecular assembly and that the binding and charge transfer from organic molecules to MXene occur, which are strongly end group-dependent, corroborating the experimental observations. The impact of interactions/reactions within the MXene–organic heterostructures on pseudocapacitance is further discussed.

中文翻译：

在MXene-有机异质界面上探测分子相互作用

在这里，我们采用理论和实验相结合的方法，研究了碳化钛MXene与各种有机分子的相互作用机理，这些有机分子的端基为O，S，N和叔胺。所有有机分子插入MXene层之间；然而，层扩展跟随有机分子的端基。广泛的光谱学证实，碳化钛MXene与有机分子的相互作用/反应的性质也取决于端基，这涉及MXene与有机分子之间的各种复杂相互作用，例如静电相互作用，聚合，牢固结合和在某些情况下，有机分子催化分解。第一性原理计算表明，在分子组装过程中，有机分子倾向于在MXene表面上保持平坦，并且发生了从有机分子到MXene的键合和电荷转移，这与端基密切相关，从而证实了实验结果。进一步讨论了MXene-有机异质结构中相互作用/反应对伪电容的影响。

更新日期：2020-09-22

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