Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

Sunnardianto, Gagus Ketut; Bokas, G.B.; Hussein, Abdelrahman; Walters, Carey L.; Moultos, Othonas A.; Dey, Poulumi

doi:10.1016/j.ijhydene.2020.11.068

Cited by 38 publications

(13 citation statements)

References 86 publications

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“…Defective graphene V 222 is obtained by removing a C atom from the graphene sheet and then di-hydrogenating the three C atoms on the vacancy edges. MD calculations using a V 222 structure show an H 2 adsorption–desorption process that is more reversible than pristine graphene [ 44 ].…”

Section: Adsorption Of Molecules On Pristine or Nonmetal Functionalized Systemsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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Section: Adsorption Of Molecules On Pristine or Nonmetal Functionalized Systemsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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“…Multiple phenomenological models have been put forward to describe hydrogen embrittlement, each focusing on specific aspects of the problem (e.g., [21][22][23][24]). Benannoune et al [12] proposed a model based on a generalized version of Oriani's Approximation for hydrogen trapping that simulates hydrogen charging and discharging in materials.…”

Section: Introductionmentioning

confidence: 99%

Study of Hydrogen Embrittlement in Pipelines and Nuclear Power Plants: Estimates for Durability

Dashevskiy¹,

Sims²

2022

JEPT

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Due to the increasing need to further develop the world gas and oil industry and the increased public attention to clean energy sources, studying and preventing Hydrogen Induced Cracking is one of the main safety concerns in nuclear power plants, oil pipelines and platforms. In this article, the growth and incubation times for internal Hydrogen Induced Cracks (HIC) are examined. Specifically, these times are modeled in two separate phases - the first phase (I) is a long time approximation, when the crack growth is believed to be slow such that the equilibrium state for gas concentration establishes instantaneously, and the stationary diffusion problem can be solved for each moment of time. The second phase (II) is a short time approximation, when the crack growth is rapid and the concentration of atomic hydrogen is dependent on time. Closed-form solutions are obtained in both cases and are then coupled using a Padé approximation.

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“…3 The resulting material may be suitable for catalytic reactions, 4,5 and turns out to be a good candidate for hydrogen storage. [6][7][8][9] Experimental and theoretical work indicates that a defect-free graphene sheet is impermeable to gases, even to small atoms such as He or H. [10][11][12] For atomic H, in particular, the energy barrier for crossing a perfect graphene layer is about 4 eV, 11,13 which makes permeation highly unlikely. Sun et al 12 have recently suggested that the effective barrier for this dynamic process could be lower, thus favoring jumping of atomic hydrogen from one side of the sheet to the other.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen dynamics on defective monolayer graphene

Herrero,

Verges,

Ramirez

2022

Preprint

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The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tightbinding Hamiltonian fitted to density-functional calculations. Hydrogen passivates the dangling bonds of C atoms close to a vacancy, forming C-H bonds with H located at one or the other side of the layer plane. The hydrogen dynamics has been studied from statistical analysis of MD trajectories, along with the autocorrelation function of the atomic coordinates. For a single H atom, we find an effective barrier of 0.40 eV for crossing the graphene layer, with a jump rate ν = 2 × 10 6 s −1 at 300 K. The atomic jumps behave as stochastic events, and their number for a given temperature and time interval follows a Poisson probability distribution. For two H atoms close to a vacancy, strong correlations in the atomic dynamics are found, with a lower jump frequency ν = 7 × 10 2 s −1 at room temperature. These results provide insight into the diffusion mechanisms of hydrogen on graphene, paving the way for a complete understanding of its motion through defective crystalline membranes.

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Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

Cited by 38 publications

References 86 publications

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Study of Hydrogen Embrittlement in Pipelines and Nuclear Power Plants: Estimates for Durability

Hydrogen dynamics on defective monolayer graphene

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