Mechanism of sodium adsorption on N-doped graphene nanoribbons for sodium ion battery applications: A density functional theory approach

Lee, Hong Woo; Moon, Hye Sook; Hur, Jaehyun; Kim, Il Tae; Park, Min Sang; Yun, Je Moon; Kim, Kwang Ho; Lee, Seung Geol

doi:10.1016/j.carbon.2017.04.033

Cited by 72 publications

(44 citation statements)

References 60 publications

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“…The discharge specific capacity of FeF 3 /carbon hybrids were greatly improved due to the advantage effects of carbon. [73][74][75] Figure 5a exhibited the different phenomena of capacity fading. [70] Meanwhile, the addition of carbon increased the surface area of composites and significantly enhanced the contact area between the electrolyte and the FeF 3 particles.…”

Section: Electrochemical Performancementioning

confidence: 99%

“…[32] Furthermore, FCN exhibited higher capacity because of that Ndoped carbon not only has good electronic conductivity, [39,71,72] but also N atoms acted as anchors sites, which benefited to the adsorption of Li + and limited them to the vicinity of the grain surface, thereby promoting the electrochemical reaction. [73][74][75] Figure 5a exhibited the different phenomena of capacity fading. F00 exhibited better cyclability but low capacity is due to the inferior reaction kinetics of pure FeF 3 , Li + could not be transferred and diffused rapidly under the high current, so the Li + can only be inserted in certain depth.…”

Section: Electrochemical Performancementioning

confidence: 99%

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Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix

Zhu

et al. 2019

ChemElectroChem

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FeF 3 is favored by researchers because of its high theoretical specific capacity and high voltage. It is expected to be utilized as a cathode material for lithium-ion batteries in the future. However, the poor electronic conductivity, inferior reaction kinetics, and severe volume expansion seriously prevents its practical application. Herein, a FeF 3 @N-doped carbon nanocomposite was successfully produced by in situ fluorination and dehydration. In addition, the nanocomposite showed a reversible capacity of 84.9 mAh g À 1 for 200th cycle after cycling at a high current of 2 C, which is approximately 300 times higher than that of bare FeF 3 . Benefitting from the N-doped carbon matrix, the composite electrodes exhibited minor transfer resistance (117.4 Ω, only 44.0 % of that of bare FeF 3 ) and very low polarization voltage (ca. 0.19 V). Meanwhile, it provided a buffer for volume expansion during the insertion of Li + and maintained cycling stability. This work can supply a simple pathway for designing ultrahigh-rate and long-life FeF 3 cathode materials.

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Section: Electrochemical Performancementioning

confidence: 99%

Section: Electrochemical Performancementioning

confidence: 99%

Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix

Zhu

et al. 2019

ChemElectroChem

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“…In the investigation of nanomaterials, theoretical and numerical methods are powerful substitutes and helpful supplements. Among the theoretical methods, tight-binding molecular dynamics [13], density function theory [14][15][16], and molecular dynamics (MD) simulation [17][18][19] are more frequently used atomistic-based approaches. Besides, size-dependent continuum theories are the other promising methods [20][21][22][23][24], which consist of the nonlocal elasticity theory [20], strain gradient theory [21][22][23], and modified couple stress theory [24].…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo-Based Finite Element Method for the Study of Randomly Distributed Vacancy Defects in Graphene Sheets

Chu

Shi

Cursi

et al. 2018

Journal of Nanomaterials

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This paper proposed an effective stochastic finite element method for the study of randomly distributed vacancy defects in graphene sheets. The honeycomb lattice of graphene is represented by beam finite elements. The simulation results of the pristine graphene are in accordance with literatures. The randomly dispersed vacancies are propagated and performed in graphene by integrating Monte Carlo simulation (MCS) with the beam finite element model (FEM). The results present that the natural frequencies of different vibration modes decrease with the augment of the vacancy defect amount. When the vacancy defect reaches 5%, the regularity and geometrical symmetry of displacement and rotation in vibration behavior are obviously damaged. In addition, with the raise of vacancy defects, the random dispersion position of vacancy defects increases the variance in natural frequencies. The probability density distributions of natural frequencies are close to the Gaussian and Weibull distributions.

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“…Nitrogen doping increases the electrochemical reactivity, electrical conductivity, and surface wettability of the carbon. First, the electrochemical reactivity of carbon materials is improved by active defects such as a divacancy and a Thrower–Stone–Wales defect, both introduced by pyridinic nitrogen and pyrrolic nitrogen dopants . Theoretical calculations have indicated that different defects exhibit different binding affinities for sodium ions, as shown in Figure a,b .…”

Section: Heteroatom Doping To Obtain a Higher Reactivitymentioning

confidence: 99%

A Functionalized Carbon Surface for High‐Performance Sodium‐Ion Storage

Lin

Jun

et al. 2019

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The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/smll.201902603. Sodium-ion batteries (SIBs) are promising for large-scale energy storage systems and carbon materials are the most likely candidates for their electrodes. The existence of defects in carbon materials is crucial for increasing the sodium storage ability. However, both the reversible capacity and efficiency need to be further improved. Functionalization is a direct and feasible approach to address this issue. Based on the structural changes in carbon materials produced by surface functionalization, three basic categories are defined: heteroatom doping, grafting of functional groups, and the shielding of defects. Heteroatom doping can improve the electrochemical reactivity, and the grafting of functional groups can promote both the diffusion-controlled bulk process and surface-confined capacitive process. The shielding of defects can further increase the efficiency and cyclic stability without sacrificing reversible capacity. In this Review, recent progresses in the ways to produce surface functionalization are presented and the related impact on the physical and chemical properties of carbon materials is discussed. Moreover, the critical issues, challenges, and possibilities for future research are summarized. Sodium-Ion Batteries

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Mechanism of sodium adsorption on N-doped graphene nanoribbons for sodium ion battery applications: A density functional theory approach

Cited by 72 publications

References 60 publications

Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix

Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix

Monte Carlo-Based Finite Element Method for the Study of Randomly Distributed Vacancy Defects in Graphene Sheets

A Functionalized Carbon Surface for High‐Performance Sodium‐Ion Storage

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Mechanism of sodium adsorption on N-doped graphene nanoribbons for sodium ion battery applications: A density functional theory approach

Cited by 72 publications

References 60 publications

Improved Electrochemical Performance of FeF3 by Inlaying in a Nitrogen‐Doped Carbon Matrix

Improved Electrochemical Performance of FeF3 by Inlaying in a Nitrogen‐Doped Carbon Matrix

Monte Carlo-Based Finite Element Method for the Study of Randomly Distributed Vacancy Defects in Graphene Sheets

A Functionalized Carbon Surface for High‐Performance Sodium‐Ion Storage

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Product

Resources

About

Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix

Improved Electrochemical Performance of FeF₃ by Inlaying in a Nitrogen‐Doped Carbon Matrix