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In the last decade, a large number of studies at the experimental level inelectrochemical systems for energy storage devices have been performed.However, theoretical approaches are highly desirable to understand thephysicochemical properties giving rise to energy storage phenomena. This workwas intended to provide insights into the $in$ $silico$ design of novelnanocomposite materials formed by the Keggin polyoxometalate SiW12 anchored toan organic functional group $\varphi-X$ (with $X = -NH2, -OH, -COH$ and$-COOH$), linked to a carbon nanotube. In these systems, the Density of Statesaround the Fermi level is enhanced, giving the composite material the capacityof facile electron transport that may be determinant at the charge/dischargecycling performed in energy storage devices. Charge transfer at the compositematerials under study is greatest for the $\varphi-COOH$ functional group,yielding an attraction with the SiW12 cluster of the same order of magnitude asthat of covalent nature. The rest of the functional groups induce anon-covalent interaction of the electrostatic type, mediated by a van der Waalsattraction. Our proposed methodology may represent a tool to develop novelelectrode materials that may improve the performance on energy storage devices,such as supercapacitors or Li$-$ion batteries.

Understanding bond formation and its impact on the capacitive properties of SiW12 polyoxometalates adsorbed on functionalized Carbon Nanotubes