Li-decorated carbon nanotubes: charge analysis

Созыкин, С. А.; Бескачко, В. П.

doi:10.1080/1536383x.2021.1960827

Cited by 2 publications

(2 citation statements)

References 29 publications

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“…While the different charge partition schemes tend to agree qualitatively, [69] the exact values may differ significantly. Ullah et al [70] used multiple charge partition schemes to analyze the adsorption and mobility of alkali-ions on boron-arsenide and found values for lithium from +0.99e(Bader) to +0.18e (Mulliken).…”

Section: Charge Analysismentioning

confidence: 91%

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Ion Mobility in Crystalline Battery Materials

Sotoudeh,

Baumgart,

Dillenz

et al. 2023

Advanced Energy Materials

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Ion mobility in electrolytes and electrodes is an important performance parameter in electrochemical devices, particularly in batteries. In this review, the authors concentrate on the charge carrier mobility in crystalline battery materials where the diffusion basically corresponds to hopping processes between lattice sites. However, in spite of the seeming simplicity of the migration process in crystalline materials, the factors governing mobility in these materials are still debated. There are well‐accepted factors contributing to the ion mobility such as the size and the charge of the ions, but they are not sufficient to yield a complete picture of ion mobility. In this review, possible factors influencing ion mobility in crystalline battery materials are critically discussed. To gain insights into these factors, chemical trends in batteries, both as far as the charge carriers as well as the host materials are concerned, are discussed. Furthermore, fundamental questions, for example, about the nature of the migrating charge carriers, are also addressed.

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Section: Charge Analysismentioning

confidence: 91%

“…While the different charge partition schemes tend to agree qualitatively, [ 69 ] the exact values may differ significantly. Ullah et al.…”

Section: Fundamental Mechanisms Of Ion Mobilitymentioning

confidence: 99%

Ion Mobility in Crystalline Battery Materials

Sotoudeh,

Baumgart,

Dillenz

et al. 2023

Advanced Energy Materials

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The adsorption modeling of bisphenol A derivatives on the surface of carbon materials

Созыкин

Барташевич

2022

Lett. Mater.

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A carbon nanotube and a graphene surface with bisphenol A derivatives have been simulated in the DFT framework using periodic boundary conditions. Such compounds are components of epoxy diane resins, which are important composite materials for aircraft structures. The simulation results allow one to state that the use of the specialized exchange-correlation functional Berland and Hyldgaard developed to account for weak Van der Waals interactions is preferable to DFT-D2 method. We observed that the energy of complexes formation depends on the orientation of the functional groups of diglycidyl ether of bisphenol A and determines by whether the surface of the carbon material is flat, like graphene, or curved, like nanotubes. It was found that the strongest binding is observed for nanotubes with a diameter of 1 nm, for which the energy of complex formation is 65 % lower than for the complex of diglycidyl ether of bisphenol A on graphene with the same orientation of functional groups relative to the surface. On the curved outer surface of the nanotubes, the ester derivatives form a greater variety of non-covalent interactions in accordance with the QTAIM analysis of electron density and the energy of complexes formation is lower.

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Li-decorated carbon nanotubes: charge analysis

Cited by 2 publications

References 29 publications

Ion Mobility in Crystalline Battery Materials

Ion Mobility in Crystalline Battery Materials

The adsorption modeling of bisphenol A derivatives on the surface of carbon materials

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