Graphdiyne as a high-capacity lithium ion battery anode material

Jang, Byungryul; Koo, Jahyun; Park, Minwoo; Lee, Hosik; Nam, Jaewook; Kwon, Yongkyung; Lee, Hoonkyung

doi:10.1063/1.4850236

Cited by 115 publications

(87 citation statements)

References 32 publications

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“…Subsequently, experimental reports on the synthesis of graphyne and graphyne-4 in the experiment, which fully demonstrated the excellent editability and diverse geometry of graphyne [5,[8][9][10]. At the same time, the research about the application of charge mobility of graphyne [11,12], mechanical properties [13,14], nanobelt characteristics [15][16][17], and electrodes in lithium batteries [18,19], hydrogen storage and lithium storage [20][21][22][23][24][25][26], and gas separation [27] are also about emerge. Graphyne has the natural advantage of being able to perform a large number of preparations at low temperatures and achieve the control of the planar pore size, making up for some of the natural defects of conventional carbon materials.…”

Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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Based on the first-principles of density functional theory, this paper systematically studied the effect of tensile and compression deformation on the electrical properties of graphyne. The study show that the graphyne has an direct and adjustable band gap under deformation. Under uniaxial deformation, the band gap tend to be in the decline with the increase of the deformation, but under biaxial deformation, the band gap is positively correlated with the deformation, which increases with the rising of the tension deformation, and decreases with the increase of the compression deformation. The band gap value calculated by the HSE06 method is larger than what is obtained by the GGA method, but the shape characteristics of the band structure obtained by the two are basically the same, as well as the same trend between band gap and strain. With the tensile and compressive deformations increase, the charge transfer between C atoms in the graphyne is intensified. Compressive deformation makes the graphyne system more stable, while tensile deformation reduces the stability of graphyne. Compared with uniaxial, biaxial deformation has a more severe effect on the stability and band gap of the graphyne system, but less on charge transfer.

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Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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“…Some experimental and computational reports on the capacity of graphene were notable as they predicted that graphene can exhibit high storage capacity, cyclic stability and superior rate capacity. [14][15][16][17][18][19] Meanwhile, other 2D materials, such as transition-metal dichalcogenides (MX 2 ), [20][21][22][23][24] transition-metal carbides and carbonitrides (MXenes), [25][26][27][28][29] silicence, 30-33 graphdiyne [34][35][36] and MnO 2 monolayer, 37 have been studied. These novel 2D structures also displayed remarkable storage capacity, cyclic stability and rate capacity.…”

Section: Introductionmentioning

confidence: 99%

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

Zhou

2016

J. Mater. Chem. A

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Exploring a new electrode material is one of the key solutions to the development of lithium ion battery. In this work, we, via density functional theory calculations, explored the interaction of Li with recently synthesized two-dimensional structures, MX (M=Ge, Sn; X=S, Se) sheets. Our studies revealed following results: (1) Li atom can spontaneously and rapidly load to MX sheets, and finally form a stable configuration with the adsorption energies of -1.82, -1.70, -1.76, -1.86 eV for GeS, GeSe, SnS, SnSe sheets, respectively; (2) Activation barriers of Li atom along zigzag direction are about 0.19, 0.26, 0.30, 0.36 eV for GeS, GeSe, SnS, SnSe sheets, respectively, which can be activated at room temperature; (3) At relatively large content, MX sheets still can hold Li atoms strongly with very low adsorption energies, providing an effective ensurence of thermodynamic stability of the electrode materials; (4) The results reveal remarkable average voltages, which are about 1.98, 2.12, 2.69, 2.22 V for GeS, GeSe, SnS, SnSe sheets, respectively; (5) Calculated capacities are about 307, 230, 147, 191 mAh/g for GeS, GeSe, SnS, SnSe sheets, respectively, still larger than those of conventional electrode materials. (6) After lithiation, a semiconductor-to-conductor transition was observed, facilitating the electron movement in MX sheets. All of these properties successfully disclose that MX (M=Ge, Sn; X=S, Se) sheets are potential electrode materials expected to be applied in high-performance lithium ion battery. * Introduction Driven by the enormous demand of modern society, energy storage technology attracts great attentions. 1-4 As one of the most important energy storage technologies, lithium ion battery has been the subject of intense investigations. [5][6][7][8] Owning to the great potential for applications, such as portable electronics, electric vehicle and grid storage, lithium ion battery was fast commercialized. Nevertheless, the application of lithium ion battery was also hindered by the requirement of modern society that needs it with good cycling performance, high storage capacity, high energy density, safety and low cost of production. 9-10 To ameliorate these problems, developments of new advanced electrode materials recently garnered materials scientists' interests. [11][12][13] Two-dimensional (2D) materials have captured a great deal of attention as electrode materials due to their large surface-to-volume ratio, which facilitates fast ion load and large ion occupation. Some experimental and computational reports on the capacity of graphene were notable as they predicted that graphene can exhibit high storage capacity, cyclic stability and superior rate capacity. 14-19 Meanwhile, other 2D materials, such as transition-metal dichalcogenides (MX 2 ), 20-24 transition-metal carbides and carbonitrides (MXenes), 25-29 silicence, 30-33 graphdiyne 34-36 and MnO 2 monolayer, 37 have been studied. These novel 2D structures also displayed remarkable storage capacity, cyclic stability and rate capacity. 20-37 Alth...

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“…Notably, graphdiyne (GDY) as a negative material presents good lithium and sodium‐ion storage, and fast lithium‐ion and sodium‐ion insertion‐extraction . The reason for those mainly attributes to its high conductivity, wide interlayer distance (0.365 nm) and unique three‐dimensional porous structure which can supply large contact surface between electrode and electrolyte, and accelerate ion transport .…”

Section: Introductionmentioning

confidence: 99%

Nitrogen‐Doped Graphdiyne as High‐capacity Electrode Materials for Both Lithium‐ion and Sodium‐ion Capacitors

et al. 2018

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Nitrogen‐doped graphdiyne (N‐GDY) is prepared through the nitriding of graphdiyne (GDY) under ammonia. This material possesses excellent ability for the fast diffusion and storage of lithium and sodium ions due to its high conductivity, wide interlayer distance, unique three‐dimensional porous structure, and associated defects from nitrogen doping. The lithium‐ion capacitor (LIC) and sodium‐ion capacitor (SIC) fabricated with N‐GDY as the negative electrode show outstanding electrochemical performance, especially having both high power density and energy density. Besides exhibiting an energy density of 174 Wh kg−1, the N‐GDY‐based LIC can still offer an energy density of 107 Wh kg−1 even at a power density of 11250 W kg−1, whereas the N‐GDY‐based SIC can retain an energy density of 119 Wh kg−1 at a power density of 22500 W kg−1. The energy densities of N‐GDY‐based LIC and SIC are higher than those of pure GDY and many other carbon materials.

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Graphdiyne as a high-capacity lithium ion battery anode material

Cited by 115 publications

References 32 publications

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

Nitrogen‐Doped Graphdiyne as High‐capacity Electrode Materials for Both Lithium‐ion and Sodium‐ion Capacitors

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