理解键的形成及其对吸附在官能化碳纳米管上的SiW12聚氧乙烯酸盐电容性能的影响
Understanding bond formation and its impact on the capacitive properties of SiW12 polyoxometalates adsorbed on functionalized Carbon Nanotubes
摘要：
在过去的十年中，已经在用于能量存储装置的电化学系统中进行了大量的实验水平的研究。然而，理论方法是非常可取的，以了解引起能量存储现象的物理化学性质。这项工作旨在提供对新型纳米复合材料的$in$ $silico$设计的见解，所述新型纳米复合材料由锚定到有机官能团$φ-X$（具有$X = -NH2, -OH, -COH$和$-COOH$）的Keggin聚氧乙烯酸酯SiW 12形成，连接到碳纳米管。在这些系统中，费米能级周围的态密度增强，从而赋予复合材料容易的电子输运能力，这在能量存储装置中进行的充电/放电循环中可能是决定性的。电荷转移在复合材料的研究是最大的$φ-COOH$官能团，产生的吸引力与SiW 12簇的数量级相同的共价性质。其余的官能团诱导静电型的非共价相互作用，由范德华吸引力介导。我们提出的方法可以代表一种工具，以开发新的电极材料，可以提高性能的能量存储设备，如超级电容器或锂$-$离子电池。
英文摘要：
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical properties giving rise to energy storage phenomena. This work was intended to provide insights into the $in$ $silico$ design of novel nanocomposite materials formed by the Keggin polyoxometalate SiW12 anchored to an organic functional group $φ-X$ (with $X = -NH2, -OH, -COH$ and $-COOH$), linked to a carbon nanotube. In these systems, the Density of States around the Fermi level is enhanced, giving the composite material the capacity of facile electron transport that may be determinant at the charge/discharge cycling performed in energy storage devices. Charge transfer at the composite materials under study is greatest for the $φ-COOH$ functional group, yielding an attraction with the SiW12 cluster of the same order of magnitude as that of covalent nature. The rest of the functional groups induce a non-covalent interaction of the electrostatic type, mediated by a van der Waals attraction. Our proposed methodology may represent a tool to develop novel electrode materials that may improve the performance on energy storage devices, such as supercapacitors or Li$-$ion batteries.
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