Hydrogen storage in Na-decorated H4,4,4-graphyne: A density functional theory and Monte Carlo study

Wang, Yunhui; Wu, Qiang; Deng, Shuixin; Ma, Rui; Huang, Xin; Bi, Lan; Yang, Zhihong

doi:10.1016/j.apsusc.2019.143621

Cited by 22 publications

(3 citation statements)

References 32 publications

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“…Provided the fact that the main hydrogen absorption position of graphyne occurs at the position of the acetylene bond, 29 we doped boron (B) atoms in the non‐acetylene bond position of graphyne to avoid weakening the hydrogen absorption capacity, and Sodium (Na) atoms are then decorated on both sides of graphyne, right above the center of the graphyne gap. The distance between Na atoms and the graphyne layer is 1.56 Å, and the distance between Na and graphyne layer when Na‐decorated H 4,4,4 ‐graphyne has the maximum hydrogen absorption, according to the research of Wang, etc 30 . The modified graphynes are sketched in Figure 1.…”

Section: Calculation System and Methodsmentioning

confidence: 98%

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Molecular dynamics study on the enhancement in hydrogen storage capacity for different types of graphynes through a modification by a joint Na (sodium)‐decoration and B (boron)‐doping technique

Huang³

2022

Intl J of Energy Research

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Summary Graphynes are potential hydrogen storage materials due to their unique acetylene bond structure (C‐C ≡ C‐C), and can be classified into α‐GY, β‐GY, γ‐GY, σ‐GY, GDY, etc., according to the proportion of their involved acetylene bonds. To enhance their hydrogen storage capacities, four typical graphynes (α‐GY, β‐GY, δ‐GY, and GDY) were modified by a joint Na‐decoration and B‐doping technique in this research, and the hydrogen adsorption processes of these modified graphynes were investigated by molecular dynamics simulation to clarify the effects of the structure modification on their hydrogen storage capacities. The results showed that the hydrogen storage capacities of the modified graphynes are larger than those of non‐modified graphynes, and that the joint Na‐decorated and B‐doped α‐GY obtains the largest hydrogen storage capacity of 9.41 wt%. The mechanism of the enhancement of hydrogen storage by the joint Na‐decoration and B‐doping was found to be that the Na‐decoration and B‐doping strengthen the adsorption energy between acetylene bonds and hydrogen atoms. Since the modified α‐GY has satisfactory hydrogen storage capacity, far exceeding the target set by the U.S. Department of Energy (DOE) in 2020 for portable hydrogen storage system, it can be expected to be a potential hydrogen storage material in the future.

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Section: Calculation System and Methodsmentioning

confidence: 98%

“…The distance between Na atoms and the graphyne layer is 1.56 Å, and the distance between Na and graphyne layer when Na-decorated H 4,4,4 -graphyne has the maximum hydrogen absorption, according to the research of Wang, etc. 30 The modified graphynes are sketched in Figure 1.…”

Section: A Joint Na-decoration and B-doping To The Original Graphynesmentioning

confidence: 99%

Molecular dynamics study on the enhancement in hydrogen storage capacity for different types of graphynes through a modification by a joint Na (sodium)‐decoration and B (boron)‐doping technique

Huang³

2022

Intl J of Energy Research

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“…[10] In addition, the selected host material has a high surface area and is light in weight. To achieve these goals, carbon-based nanomaterials are a better choice for hydrogen storage [11,12] (e.g., carbon nanotubes, [13] fullerenes, [14] graphene, [15] etc.). Pure graphene sheets have poor hydrogen storage performance because they do not have suitable adsorption sites for hydrogen molecules.…”

Section: Introductionmentioning

confidence: 99%

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Zhang

et al. 2023

Chinese Phys. B

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Grand canonical Monte Carlo simulation(GCMCs) is utilized for studying hydrogen storage gravimetric density by the pha-graphene at different metal densities, temperatures, and pressures. It is demonstrated that the optimum adsorbent location of the Li atom is the center of the seven-membered ring of pha-graphene. The binding energy of Li-decorated pha-graphene is larger than the cohesive energy of Li atoms, implying that Li can be distributed on the surface of pha-graphene without forming metal clusters. We fitted the force field parameters of Li and C atoms at different positions and performed GCMCs to study the absorption capacity of H2. The capacity of hydrogen storage was studied by the different density Li decoration. The maximum hydrogen storage capacity of 4Li-decorated pha-graphene was 15.88 wt% at 77 K and 100 bar. The enthalpy values of adsorption at the three densities are in the ideal range of 15 kJ/mol-25 kJ/mol. The GCMC results at different pressures and temperatures show that with the increase of Li decorative density, the hydrogen storage gravimetric ratio of pha-graphene decreases but can reach the standard of 2025 DOE (5.5 wt%). Therefore, pha-graphene is considered as a potential hydrogen storage material.

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Design of three-dimensional nanotube-fullerene-interconnected framework for hydrogen storage

Shi

Huang

et al. 2020

Applied Surface Science

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Hydrogen storage in Na-decorated H4,4,4-graphyne: A density functional theory and Monte Carlo study

Cited by 22 publications

References 32 publications

Molecular dynamics study on the enhancement in hydrogen storage capacity for different types of graphynes through a modification by a joint Na (sodium)‐decoration and B (boron)‐doping technique

Molecular dynamics study on the enhancement in hydrogen storage capacity for different types of graphynes through a modification by a joint Na (sodium)‐decoration and B (boron)‐doping technique

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Design of three-dimensional nanotube-fullerene-interconnected framework for hydrogen storage

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