Understanding bond formation and its impact on the capacitive properties of SiW12 polyoxometalates adsorbed on functionalized carbon nanotubes

Recently, 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 t...

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Bibliographic Details
Published in:Carbon (New York) 2018-04, Vol.130, p.623-635
Main Authors: Guillén-López, Alfredo, Espinosa-Torres, Néstor David, Cuentas-Gallegos, Ana Karina, Robles, Miguel, Muñiz, Jesús
Format: Article
Language:English
Subjects:
Carbon
Carbon nanotubes
Chemical bonds
Density functional theory
Electrode materials
Electron transport
Energy storage
Functional groups
Lithium-ion batteries
Nanocomposites
Nanotubes
Organic chemicals
Performance enhancement
Polyoxometalate
Polyoxometallates
Rechargeable batteries
Storage batteries
Studies
Van der waals attraction
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Summary:Recently, 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 insilico design of novel nanocomposite materials formed by the Keggin polyoxometalate SiW12 anchored to an organic functional group φ−X (where φ corresponds to the phenyl group and 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 enhanced attraction similar to a covalent-type bonding with the SiW12 cluster. The rest of the functional groups induce weak interactions, mediated by van der Waals attractions. Our proposed methodology may represent a tool to develop novel electrode materials based on the composite, that may improve the performance on energy storage devices, such as supercapacitors or Li-ion batteries. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2018.01.043