2017/07/05 by Alfredo Guillén‐López, Guillén-López, Alfredo, Néstor David Espinosa‐Torres +7
Materials Science · #Conducting polymers and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Polyoxometalates: Synthesis and Applications #Supercapacitor Materials and Fabrication
paper · pdf · doi:10.48550/arxiv.1707.01435
openalex publication_date 2017/07/05 · openalex created_date 2022/09/29 · openalex updated_date 2026/07/28
In the last decade, a large number of studies at the experimental level in\nelectrochemical systems for energy storage devices have been performed.\nHowever, theoretical approaches are highly desirable to understand the\nphysicochemical properties giving rise to energy storage phenomena. This work\nwas intended to provide insights into the in silico design of novel\nnanocomposite materials formed by the Keggin polyoxometalate SiW12 anchored to\nan organic functional group \φ-X (with X = -NH2, -OH, -COH and\n-COOH), linked to a carbon nanotube. In these systems, the Density of States\naround the Fermi level is enhanced, giving the composite material the capacity\nof facile electron transport that may be determinant at the charge/discharge\ncycling performed in energy storage devices. Charge transfer at the composite\nmaterials under study is greatest for the \φ-COOH functional group,\nyielding an attraction with the SiW12 cluster of the same order of magnitude as\nthat of covalent nature. The rest of the functional groups induce a\nnon-covalent interaction of the electrostatic type, mediated by a van der Waals\nattraction. Our proposed methodology may represent a tool to develop novel\nelectrode materials that may improve the performance on energy storage devices,\nsuch as supercapacitors or Li-ion batteries.\n