A computational study on the novel defects of graphene quantum dot as a promising anode material for sodium ion battery

Daryabari, Shabnam; Mansouri, S.; Beheshtian, Javad; Karimkhani, Mehrnoosh

doi:10.1016/j.matchemphys.2021.124484

Cited by 11 publications

(5 citation statements)

References 58 publications

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“…Conversely, a structure with excessively low cohesive energy may exhibit structural flaws that can have a detrimental effect on the photocatalytic performance. The calculation details of cohesive energy can be found in previous publications [44,45].…”

Section: Methodsmentioning

confidence: 99%

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Cui,

2024

Nanotechnology

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Boron nitride quantum dots (BNQDs) have emerged as promising photocatalysts due to their excellent physicochemical properties. This study investigates strategies to enhance the photocatalytic performance of BNQDs through sulfur-doping (S-BNQDs) and edge-functionalization with ligands (urea, thiourea, p-phenyl-enediamine (PPD)). To analyze the geometry, electronic structure, optical absorption, charge transfer, and photocatalytic parameters of pristine and functionalized S-BNQDs, we performed density functional theory calculations. The results showed that S-doping and ligand functionalization tune the bandgap, band energies, and introduce mid-gap states to facilitate light absorption, charge separation, and optimized energetics for photocatalytic redox reactions. Notably, the PPD ligand induced the most substantial bandgap narrowing and absorption edge red-shift by over 1 electron volt (eV) compared to pristine S-BNQD, significantly expanding light harvesting. Additionally, urea and PPD functionalization increased the charge transfer length by up to 2.5 times, effectively reducing recombination. On the other hand, thiourea functionalization yielded the most favorable electron injection energetics. The energy conversion efficiency followed the order: PPD (15.0%) > thiourea (12.0%) > urea (11.0%) > pristine (10.0%). Moreover, urea functionalization maximized the first-order hyperpolarizability, enhancing light absorption. These findings provide valuable insights into tailoring S-BNQDs through strategic doping and functionalization to develop highly efficient, customized photocatalysts for sustainable applications.

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Section: Methodsmentioning

confidence: 99%

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Cui,

2024

Nanotechnology

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“…197 Daryabari et al evaluated the performance of various defected GQDs as anode materials for Na-ion batteries using DFT calculations, and they found that F-doping defects outperformed N-doping defects in terms of electrical conductivity, voltage, charge transfer, and reactivity, making F-doped GQDs (F-GQDs) a more promising anode material for Na-ion batteries. 198 However, doping F into carbon-based materials is considered as particularly challenging compared with other atoms, because the high reactivity of fluorine (F 2 ) makes it difficult to handle, and fluorine ions (F − ) have high stability. 199 So, F-GQDs are primarily synthesized from pre-existing bulk F-doped carbon precursors, such as fluorinated graphene, using hydrothermal cutting.…”

Section: Controllable Synthesis Of Gqdsmentioning

confidence: 99%

Engineering functionalization and properties of graphene quantum dots (GQDs) with controllable synthesis for energy and display applications

Cho,

Bae,

Hong

2024

Nanoscale

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“…For example, Daryabari et al., through their computational study, recently proved that defects of graphene QDs can significantly enhance the anode performance. [ 299 ] The existence of defects in the graphene QDs can alter their electronic structure, and can act as a good sink for the attraction/adsorption of Na atom, and significantly improve the Na + storage properties. The adsorption energies of defective structures are usually negative for Na atom/ion, which is an essential/desirable factor for anode to prevent the clustering formation for Na atoms.…”

Section: Anodesmentioning

confidence: 99%

Unleashing the Potential of Sodium‐Ion Batteries: Current State and Future Directions for Sustainable Energy Storage

Singh

Islam

Meena

et al. 2023

Adv Funct Materials

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Rechargeable sodium‐ion batteries (SIBs) are emerging as a viable alternative to lithium‐ion battery (LIB) technology, as their raw materials are economical, geographically abundant (unlike lithium), and less toxic. The matured LIB technology contributes significantly to digital civilization, from mobile electronic devices to zero electric‐vehicle emissions. However, with the increasing reliance on renewable energy sources and the anticipated integration of high‐energy‐density batteries into the grid, concerns have arisen regarding the sustainability of lithium due to its limited availability and consequent price escalations. In this context, SIBs have gained attention as a potential energy storage alternative, benefiting from the abundance of sodium and sharing electrochemical characteristics similar to LIBs. Furthermore, high‐entropy chemistry has emerged as a new paradigm, promising to enhance energy density and accelerate advancements in battery technology to meet the growing energy demands. This review uncovers the fundamentals, current progress, and the views on the future of SIB technologies, with a discussion focused on the design of novel materials. The crucial factors, such as morphology, crystal defects, and doping, that can tune electrochemistry, which should inspire young researchers in battery technology to identify and work on challenging research problems, are also reviewed.

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A computational study on the novel defects of graphene quantum dot as a promising anode material for sodium ion battery

Cited by 11 publications

References 58 publications

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Engineering functionalization and properties of graphene quantum dots (GQDs) with controllable synthesis for energy and display applications

Unleashing the Potential of Sodium‐Ion Batteries: Current State and Future Directions for Sustainable Energy Storage

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