Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Yang, Shaobin; Li, Sinan; Tang, Shuwei; Wei, Dong Bin; Sun, Wen; Shen, Ding; Wang, Ming

doi:10.1007/s00214-016-1910-0

Cited by 65 publications

(44 citation statements)

References 61 publications

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“…Although the binding energy of AB stacking of graphene bilayer is lower than that of AA stacking, which makes AB stacking more stable than AA stacking, AA stacking intercalation structures are more favorable than AB stacking ones, ref. 60. For the hybrid structures, the stacking type is chosen according to ref.…”

Section: Structural Parametersmentioning

confidence: 99%

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

et al. 2019

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The space within the interlayer of 2-dimensional (2D) nanosheets provides new and intriguing confined environments for molecular interactions. However, atomic level understanding of the adsorption mechanism of CO 2 confined within the interlayer of 2D nanosheets is still limited. Herein, we present a comparative study of the adsorption mechanisms of CO 2 confined within graphene-molybdenum disulfide (MoS 2 ) nanosheets using density functional theory (DFT). A comprehensive analysis of CO 2 adsorption energies (E AE ) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS 2 /MoS 2 (MoS 2 B) bilayers as well as graphene/MoS 2 (GMoS 2 ) and MoS 2 /graphene (MoS 2 G) hybrids is performed to obtain the most stable adsorption configurations. It was found that 7.5Å and 8.5Å interlayer spacings are the most stable conformations for CO 2 adsorption on the bilayer and hybrid structures, respectively. Adsorption energies of the multilayer structures decreased in the following trend: MoS 2 B > GrapheneB > MoS 2 G > GMoS 2 . By incorporating van der Waals (vdW) interactions between the CO 2 molecule and the surfaces, we find that CO 2 binds more strongly on these multilayer structures. Furthermore, there is a slight discrepancy in the binding energies of CO 2 adsorption on the heterostructures (GMoS 2 , MoS 2 G) due to the modality of the atom arrangement (C-Mo-S-O and Mo-S-O-C) in both structures, indicating that conformational anisotropy determines to a certain degree its CO 2 adsorption energy. Meanwhile, Bader charge analysis shows that the interaction between CO 2 and these surfaces causes charge transfer and redistributions.By contrast, the density of states (DOS) plots show that CO 2 physisorption does not have a substantial effect on the electronic properties of graphene and MoS 2 . In summary, the results obtained in this study could serve as useful guidance in the preparation of graphene-MoS 2 nanosheets for the improved adsorption efficiency of CO 2 .

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Section: Structural Parametersmentioning

confidence: 99%

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

et al. 2019

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Section: Introductionmentioning

confidence: 99%

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study

Niaei

Hussain

Hankel

et al. 2018

Carbon

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Recent experimental studies indicated that hydrogenation improves the performance of graphitic materials used as anodes in lithium and sodium ion rechargeable batteries. Here, results of density functional theory calculations are presented to demonstrate that this is also effective for both sodium and calcium ion batteries. It is shown that this can be explained by the increase in binding strength of the metal adatom to the hydrogenated graphene, compared to its binding to graphene and also an increase in the inter-layer spacing of the layered materials. According to our calculations, whereas Na and Ca bind weakly to the graphene sheet with binding energies of-0.763 and-0.817 eV, they bind more strongly to the single layer of the proposed hydrogenated graphene sheet (C68H4) with binding energies of-1.670 and-2.756 eV, respectively. Furthermore, although Na does not intercalate strongly in the layers of the C68H4 material, up to 16 Ca can intercalate into the bulk layers of this material giving an electrical capacity of 591.2 mAh/g and a 29.3% expansion of the inter-layer distance. Thus, hydrogenated defective graphene provides an anode material that enhances the performance of rechargeable batteries compared to graphene, using metals that are cheaper than lithium.

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“…5.4a, sites C and D, blue and yellow bars). This is consistent with the results of Tsai et al [33] and Yang et al [73].…”

Section: Na Adsorption On Defective and Hydrogenated Defective Graphenesupporting

confidence: 94%

“…AB stacking [73]. Similarly, once the Emin turns out to be stable within a reasonable time of computation, they selected that k-point grid for further computations.…”

Section: Selection Of K-pointsmentioning

confidence: 99%

“…There have been a number of studies that considered the effect of defects and vacancies (mainly SW, MVs and DVs) on the adsorption of Na or Ca with an aim to enhance the properties of electrodes for rechargeable batteries [32,33,73]. The theoretical electrical capacity of the anode material in mA h g -1 is: According to Casartelli et al [130], the creation of a C-H bond in the MV leads to a C-H bond directed out of the plane of the graphene sheet, as seen in Fig.…”

Section: Introductionmentioning

confidence: 99%

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Enhancement of the performance of rechargeable batteries by proposing new materials

Niaei¹,

Amir²

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Nowadays, rechargeable batteries are widely used for many different purposes and they are among the main clean energy storage systems that are readily available. Electrical energy is stored in the battery through oxidation and reduction and via a charge transfer agent that moves between the cathode and anode. Rechargeable batteries commonly use the alkali metal, lithium (Li) as the charge transfer agent. The capacity of the anode material and selection of a charge transfer agent that is easily adsorbed by the anode material are two important factors when designing rechargeable batteries. In this PhD thesis, we propose several types of carbonaceous materials that could be potentially used as an anode in rechargeable batteries. These materials are derivatives of graphene: graphdiyne (GDY), hydrogenated defective graphene (H-DG), edge-functionalised graphene nanoribbons (F-GNRs), and doped graphene. In addition, we select the charge transfer agents, sodium (Na) and calcium (Ca) on several materials, and we also consider the use of potassium (K). The first material, GDY, adsorbed Na atoms with a binding energy appropriate for battery applications. Adsorption occurs on the 6-membered ring and the pores, with an empirical formula of NaC2.57, which is equivalent to an electrical capacity of 497 mA h g-1. If expansion is allowed for the bulk layered GDY, this loading will occur on each layer of bulk GDY, with an expansion of 28% of the interlayer spacing compared with the unloaded material. Furthermore, the bulk layered GDY in an AB-2 stacking has a barrier of energy against Na movement, parallel to the layers of 0.84 eV and as low as 0.12 eV for vertical movement within a slit pore. These values were even lower for the bulk material with AB-3 stacking. A hydrogenated mono-vacancy repeated four times within a graphene sheet supercell with 68 carbon atoms, 4(H1-MVG), has been considered as another suitable material for the NIB and CIBs. It also provided a model hydrogenated graphene that could be compared with graphene. Compared with graphene, this material strengthened the binding of Na by an energy of 0.72 eV. A similar strengthening occurred for Ca binding. This material can bind up to 16 Na and 14 Ca atoms per 4(H1-MVG) supercell on a single layer. Although the bulk layered 4(H1-MVG) did not strongly bind Na within the layers, Ca effectively intercalated within the layers, with binding energies varying between-2.05 to-2.79 eV, which is strong in comparison with Ca binding to graphene (-0.82 eV). Finally, we found that up to 16 Ca atoms could intercalate ~ ii ~ within the bulk layered material, which is equivalent to an electrical capacity of 591.2 m A h g-1 and results in 29.3% for the interlayer expansion. Edge-functionalised graphene nanoribbons have been proposed as the third material for NIBs and CIBs. Nanoribbons with zigzag and armchair edges are functionalised with the selected oxygen-containing functional groups hydroxyl (HO-), carbonyl (O=), and carboxyl (HOOC-). These groups are found abundantly in reduced g...

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Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Cited by 65 publications

References 61 publications

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study

Enhancement of the performance of rechargeable batteries by proposing new materials

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Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Cited by 65 publications

References 61 publications

A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study

A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study

Enhancement of the performance of rechargeable batteries by proposing new materials

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A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study