The effect of the electric field intensity on the hydrogen storage of B/N-co-doped graphdiyne nanosheet

Dehkhodaei, Monireh; Reisi‐Vanani, Adel

doi:10.1016/j.ijhydene.2022.08.251

Cited by 11 publications

(6 citation statements)

References 41 publications

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“…Furthermore, applying external electric field could make great difference to the hydrogen storage ability as well. Monireh et al [73] . have performed spin‐polarized DFT to investigate the influence of external electric fields on the hydrogen storage performance of B,N‐ modified GDY (BN‐GDY).…”

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

confidence: 99%

“…Furthermore, applying external electric field could make great difference to the hydrogen storage ability as well. Monireh et al [73] have performed spin-polarized DFT to inves-tigate the influence of external electric fields on the hydrogen storage performance of B,N-modified GDY (BN-GDY). They emphasized that external electric field could enhance the quantum interactions between H 2 and BN-GDY framework, resulting in increased binding energies, thus leading to improved hydrogen storage property.…”

Section: Applications Of Gdy In Solid Hydrogen Storagementioning

confidence: 99%

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

confidence: 99%

Section: Applications Of Gdy In Solid Hydrogen Storagementioning

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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“…Many studies have shown that polyatom doping could improve the adsorption properties of GR and GDY to a greater extent. [34][35][36][37] Thakur et al 38 conducted theoretical calculations to examine the effect of Al, Al-S, Al-N, and Al-P doping on the electronic structure of GR. Their results show that the order of the energy gap for each doping configuration is Al-doping > Al-S codoping > Al-N codoping > Al-P codoping, indicating that codoping changes the frontier orbitals of GR more strongly.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of B‐ and Si‐doped carbons and their adsorption interactions with sulfur compounds

Guo,

Zhang,

Dong

et al. 2024

Carbon Energy

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Understanding the adsorption interactions between carbon materials and sulfur compounds has far‐reaching impacts, in addition to their well‐known important role in energy storage and conversion, such as lithium‐ion batteries. In this paper, properties of intrinsic B or Si single‐atom doped, and B–Si codoped graphene (GR) and graphdiyne (GDY) were investigated by using density functional theory‐based calculations, in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds. Results showed that both B or Si single‐atom doping and B–Si codoping could substantially enhance the electron transport properties of GR and GDY, improving their surface activity. Notably, B and Si atoms displayed synergistic effects for the codoped configurations, where B–Si codoped GR/GDY exhibited much better performance in the adsorption of sulfur‐containing chemicals than single‐atom doped systems. In addition, results demonstrated that, after B–Si codoping, the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR, indicating that B–Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

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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%

“…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. 6,7 The fascinating properties inspire the attempts to apply GDYs in catalysis, 8−10 electrochemical energy storage, 11−15 biomedicine, 16 thermoelectric and photoelectric conversions, 17−19 hydrogen storage, 20,21 water purification, 22 and gas separation. 23 The benzene rings connected through acetylenic linkages in GDYs provide abundant ion-storage sites and diffusion passageways, which facilitate the anode applications for rechargeable batteries.…”

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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The effect of the electric field intensity on the hydrogen storage of B/N-co-doped graphdiyne nanosheet

Cited by 11 publications

References 41 publications

Graphdiyne and its Composites for Lithium‐Ion and Hydrogen Storage

Graphdiyne and its Composites for Lithium‐Ion and Hydrogen Storage

Density functional theory study of B‐ and Si‐doped carbons and their adsorption interactions with sulfur compounds

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

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