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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Nature of Terminating Hydroxyl Groups and Intercalating Water in Ti3C2Tx MXenes: A Study by H-1 Solid-State NMR and DFT Calculations
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Nature of Terminating Hydroxyl Groups and Intercalating Water in Ti3C2Tx MXenes: A Study by H-1 Solid-State NMR and DFT Calculations

机译：Ti3C2TX Mxenes中终止羟基和嵌入水的性质：H-1固态NMR和DFT计算的研究

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摘要

Since the discovery of two-dimensional transition metal carbides, referred to as MXenes, research efforts have targeted their applications in energy storage, as lithium-ion batteries and supercapacitors. This interest is attributable to MXenes' large volumetric capacitance, high rate handling capability, and stable cycling performance, which largely rely on the surface chemistry provided by the terminating groups, such as -OH, -O, and -F. However, the atomic-scale characterization of these surface terminations is challenging for diffraction methods. Solid-state (SS)NMR spectroscopy, especially H-1 SSNMR, is a promising approach for scrutinizing the surface terminations and the intercalated water on an atomistic-scale; yet, only a few SSNMR studies of MXenes have been reported to date, offering conflicting results and limited understanding of -OH terminations. Here, we used H-1 SSNMR experiments in concert with the DFT calculations of NMR parameters to identify multiple types of -OH groups residing on the external and internal surfaces in a commonly studied MXene, Ti3C2Tx. The study also identifies bulklike water trapped between the MXene flakes and interfacial water stranded on the surface. Lastly, two-dimensional H-1-H-1 correlation spectra elucidated the water-surface interactions and the mechanism of water deintercalation upon annealing.
机译：由于二维过渡金属碳化物的发现，称为MXENES，研究努力使其在储能中的应用，作为锂离子电池和超级电容器。这种兴趣可归因于MxENes的大容量电容，高速率处理能力和稳定的循环性能，这主要依赖于终止基团提供的表面化学，例如-OH，-O和-F。然而，这些表面终端的原子标度表征对于衍射方法是挑战。固态（SS）NMR光谱，尤其是H-1 SSNMR是一种有希望的方法，用于仔细地将表面终端和插入的水置于原子标度上;然而，迄今为止仅报告了几个SSNMR研究，提供了相互矛盾的结果和对终止的有限了解。这里，我们使用H-1 SSNMR实验与NMR参数的DFT计算，以识别驻留在常用的MXENE中的外部和内表面上的多种类型的-OH基团。该研究还识别捕获在表面上悬垂的蒙薄片和界面水之间的膨胀水。最后，二维H-1-H-1相关光谱阐明了退火时的水面相互作用和水脱嵌的机制。

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