Characteristics of lithium adsorption near divacancy defects on carbon nanotubes (7,7)

Созыкин, С. А.; Бескачко, В. П.

doi:10.1016/j.diamond.2017.09.010

Cited by 9 publications

(12 citation statements)

References 26 publications

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“…Присутствие дефектов, кроме того, способно создать более эффективные центры адсорбции по сравнению с поверхностью совершенной трубки. В работе представлены результаты неэмпирического моделирования адсорбции лития на углеродной нанотрубке (7,7), содержащей дефект типа вакансии. Моделирование проводилось с помощью программы SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms).…”

Section: строение и свойства углеродной нанотрубки (7 7) с дефектом в...unclassified

“…The adsorption energy ∆E ads was calculated by: ∆E ads = E (7, 7)+Li − −(E (7, 7) + E Li + E CP ), where E (7, 7)+Li , E (7,7) and E Li are the total energy of the "nanotube + adsorbed Li atom" system, the total energy of an individual nanotube, and the energy of an isolated lithium atom, respectively. The value E CP is a Boys and Bernardi counterpoise correction [13], which may be significant even for optimized atom-like basis sets [14].…”

Section: The Energies Of Adsorption Of Lithium On Defect-free Cntsmentioning

confidence: 99%

“…The value E CP is a Boys and Bernardi counterpoise correction [13], which may be significant even for optimized atom-like basis sets [14]. The energy of ∆E ads without consideration of E CP was calculated in a previous paper [7] for the same tube, using the same methods and −1.80 eV and −2.17 eV for adsorption on the outer and inner surfaces of the tube, respectively. The difference of these energies, ∆E ads (out-in) was 0.37 eV.…”

Section: The Energies Of Adsorption Of Lithium On Defect-free Cntsmentioning

confidence: 99%

“…The vacancy defect formation energy was estimated by: E vac = E def − E (7, 7) + μ C where E def is the defect nanotube energy, E (7,7) is the defect-free nanotube energy, and μ C is the chemical potential of carbon (the ratio of the total energy of a perfect nanotube to the number of atoms).…”

Section: Energy Of Vacancy Formationmentioning

confidence: 99%

“…Mechanical processing does not have such consequences, but significantly improves the behavior of CNTs during charging due to the appearance of a large number of defects in the CNT structure. The effect of a double vacancy defect on the adsorption of lithium by CNTs has been considered [7]. This work studies the effect of a single vacancy defect on the structural and sorption properties of CNTs with metallic conductivity.…”

Section: Introductionmentioning

confidence: 99%

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The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Созыкин

Бескачко

2022

Lett. Mater.

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Carbon nanotubes (CNTs) still draw great attention of researchers due to their possible use as anodes for lithium-ion batteries. The capacity of the anode for lithium ions is defined by the efficiency of diffusion of these ions to the adsorption centers located on the outer or inner surface of the nanotubes, as well as between the layers of multi-walled nanotubes. The inner surface can be accessed through the open ends of the tubes or defects in their frame. Moreover, the defects create more efficient adsorption sites than the surface of a perfect tube. This work presents the results of the ab-initio modeling of the lithium adsorption on a carbon nanotube (7, 7) with a vacancy-type defect. The simulation was carried out using density functional theory implemented in the SIESTA package. The Ceperley-Alder exchange-correlation functional and the DZP basis set were used. The formation energies of vacancy defects of two types were determined. Additionally, for each vacancy type, the binding energies of lithium atoms adsorbed inside and outside the CNT (7, 7) near the defect were calculated. These binding energies were shown to be up to twice bigger than on a perfect CNT. The enhancing effect of the vacancy on the CNT sorption activity was found to be wide-ranged: it was observed for adsorption sites in the first and second surroundings of the defect and even for sites located on the tube surface opposite to the defect.

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Section: строение и свойства углеродной нанотрубки (7 7) с дефектом в...unclassified

Section: The Energies Of Adsorption Of Lithium On Defect-free Cntsmentioning

confidence: 99%

Section: The Energies Of Adsorption Of Lithium On Defect-free Cntsmentioning

confidence: 99%

Section: Energy Of Vacancy Formationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Созыкин

Бескачко

2022

Lett. Mater.

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Carbon–based Materials for Li‐ion Battery

Babu

2024

Batteries & Supercaps

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Carbon‐based materials have played a pivotal role in enhancing the electrochemical performance of Li‐ion batteries (LIBs). This review summarizes the significant developments in the application of carbon‐based materials for enhancing LIBs. It highlights the latest innovations in different types of carbon materials such as graphite, soft carbon, hard carbon, and various carbon nanostructures, including design and synthesis. Additionally, the feasibility of developing flexible self‐supported electrodes for wearable devices is underlined. More emphasis is given to elucidating the Li‐ion storage mechanisms inherent in various carbon materials, illustrating the variations in Li‐storage that arise as the structure transitions from order to disorder and from bulk to the nano realm. Furthermore, the use of carbon composites, which incorporate different alloy/conversion/intercalation type materials with carbon matrices, is discussed in view of their improved electrochemical performances in terms of energy density, power density, and cycling stability. The review underscores the growing importance of carbon materials in addressing the ever‐increasing demand for high‐performance energy storage solutions and also addresses the remaining challenges and future perspectives, aiming to provide future research directions.

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