Investigating graphdiyne based materials for rechargeable batteries

Yang, Ze; Zhang, Deyi; Wang, Kun; He, Jianjiang; Li, Jiazhu; Huang, Changshui

doi:10.1016/j.nantod.2022.101588

Cited by 13 publications

(11 citation statements)

References 175 publications

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“…The rapid evolutions of wireless devices and electric vehicles increase the demands for the rechargeable Li-ion batteries (LIBs). , Exploring high-performance electrode materials is identified as the key for the development of next-generation LIBs with higher energy density, rate performance, cycle life, and safety. − Graphite, as the commercial anode material, has the advantages of low cost and high chemical stability, while the capacity (∼372 mA h/g) and rate capability cannot meet the increasing demands in modern applications. , Although carbon nanotubes (CNTs), graphene, and fullerene are revealing great prospects as battery electrodes, − new electrode materials are still desirable to satisfy the various requirements including voltage, cost, and mechanical and chemical stability for commercial applications.…”

Section: Introductionmentioning

confidence: 99%

“…As a novel two-dimensional (2D) carbon material, graphdiyne (GDY) contains benzene rings and acetylenic bonds, which provide sp 2 - and sp-hybridized carbon atoms . The abundant electronic states and the triangular-like pores yielded by acetylenic linkages facilitate the ion storage and diffusion. ,, Some efforts are made to investigate the anode performance of GDY and the derivatives. Shang et al experimentally prepared ultrathin GDY nanosheets to be the anode of LIBs, and a high capacity of 1388 mA h/g under 100 mA/g is found.…”

Section: Introductionmentioning

confidence: 99%

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Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Zhu

Song

2023

ACS Omega

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Stacked two-dimensional (2D) materials as bulk materials are more practical to be anodes of Li-ion batteries than their monolayers due to the easier operation, while the ion kinetics and capacity are usually deteriorated by the geometric constraint in stacked structures. Herein, we perform first-principles calculations to explore anode performances of the stacked graphdiyne (GDY) where the functional group is intercalated to enlarge the interlayer distance. Compared to the monolayer GDY, which has a diffusion barrier of only 0.315 eV and capacity as high as LiC3, the pristine stacked GDY presents lower capacity (LiC6) and higher diffusion barrier (0.638–0.922 eV) due to the geometric constraint, while after functionalization, the stacked GDY exhibits excellent properties for storing ions similar to the monolayer GDY. A good electronic conductivity is also confirmed by the density of states. Our study indicates that functionalization is an effective pathway to improve the anode performances of stacked 2D materials by optimizing the interlayer structure.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Zhu

Song

2023

ACS Omega

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“…Numerous efforts have been actively undertaken to investigate the overall electrochemical properties of GDY based lithium batteries [54–57] . Simulation results by Zhang et al [58] .…”

Section: Applications Of Gdy In Lithium‐ion and Hydrogen Storagementioning

confidence: 99%

“…Numerous efforts have been actively undertaken to investigate the overall electrochemical properties of GDY based lithium batteries. [54][55][56][57] Simulation results by Zhang et al [58] revealed that adopting GDY as anode material for LIBs would give rise to a high capacity and outstanding rate performance. As shown in Figure 4, Li atoms tend to locate at the energetic favorable A site on GDY.…”

Section: Application Of Gdy In Lithium-ion Energy Storage Devicesmentioning

confidence: 99%

Graphdiyne and its Composites for Lithium‐Ion and Hydrogen Storage

Yang

Kang

et al. 2023

Chemistry A European J

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Graphynes (GYs) are a novel type of carbon allotrope composed of sp and sp2 hybridized carbon atoms, boasting both a planar conjugated structure akin to graphene and a pore‐like configuration in three‐dimensional space. Graphdiyne (GDY), the first successfully synthesized member of GYs family, has gained much interest due to its fascinating electrochemical properties including a greater theoretical capacity, high charge mobility and advanced electronic transport properties, making it a promising material for energy storage applications for lithium‐ion and hydrogen storage. Various methods, including heteroatom substitution, embedding, strain, and nanomorphology control, have been employed to further enhance the energy storage performance of GDY. Despite the potential of GDY in energy storage applications, there are still challenges to overcome in scaling up mass production. This review summarizes recent progress in the synthesis and application of GDY in lithium‐ion and hydrogen storage, highlighting the obstacles faced in large‐scale commercial application of GDY‐based energy storage devices. Suggestions on possible solutions to overcome these hurdles have also been provided. Overall, the unique properties of GDY make it a promising material for energy storage applications in lithium‐ion and hydrogen storage devices. The findings presented here will inspire further development of energy storage devices utilizing GDY.

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“…Among various graphyne structures, graphdiyne (GDY) was first synthesized in 2010 through the cross-linking reaction of hexaethynylbenzene on a copper surface. Recently, GDYs have exhibited extraordinary intrinsic properties including natural band gap, good conductivity, and excellent fabricability due to the conjugated acetylenic bonds and the numerous in-plane cavities. , The fascinating properties inspire the attempts to apply GDYs in catalysis, − electrochemical energy storage, − biomedicine, thermoelectric and photoelectric conversions, − hydrogen storage, , water purification, and gas separation …”

Section: Introductionmentioning

confidence: 99%

Excellent Anode Performance of N-, P-, and As-Doped Graphdiynes for Lithium-Ion Batteries

2023

ACS Omega

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Recently, graphdiyne (GDY) as a two-dimensional planar carbon allotrope has received significant research attention in the fields of rechargeable batteries, catalysis, biomedicine, and so forth. However, the theoretical capacity of a perfect GDY anode is only 744 mA h/g in the configuration of LiC 3 , encouraging further efforts to increase the capacity. In this study, we explore the anode performance of N-, P-, and As-doped GDYs by using first-principles calculations. Ab initio molecular dynamics simulations show that the doped GDYs can remain stable at 1000 K, indicating good thermal stability. With the loss of part acetylenic linkages, the rhomboid-like pores produce more Li sites, and the theoretical capacities reach 2209, 2031, and 1681 mA h/g for the N-, P-, and As-doped GDYs, respectively. In addition, the transition-state calculations indicate that the Li diffusion barriers of the three doped GDYs are similar to the perfect GDY. This study demonstrates that doping is an effective strategy to improve the anode performance of GDY.

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Investigating graphdiyne based materials for rechargeable batteries

Cited by 13 publications

References 175 publications

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

Graphdiyne and its Composites for Lithium‐Ion and Hydrogen Storage

Excellent Anode Performance of N-, P-, and As-Doped Graphdiynes for Lithium-Ion Batteries

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