Special Issue "Hydrogen Storage in Gas Hydrates"

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Energy Science and Technology".

Deadline for manuscript submissions: closed (31 August 2020) | Viewed by 6881

Special Issue Editors

Prof. Niall English
E-Mail Website
Guest Editor
School of Chemical & Bioprocess Engineering, University College Dublin, Dublin 4, Ireland
Interests: clathrate hydrates; properties of water (bulk, and at nanoscale/biological/polymer surfaces and in heterogeneous environments); properties of ice (crystalline and amorphous); thermal conduction and other thermal properties, especially in water-containing structures; physical and chemical hydrogen storage, including reaction pathways and reversibility considerations; non-equilibrium MD (particularly in continuous or pulsed electric and electromagnetic fields)
Special Issues, Collections and Topics in MDPI journals
Dr. Mohammad Reza Ghaani
E-Mail Website
Guest Editor
University College Dublin, Dublin, Ireland
Interests: clathrate hydrates; ice and hydrate crystallisation; hydrogen storage

Special Issue Information

Dear Colleagues,

Hydrogen storage in clathrate hydrates represents both an academically and tecnologically interesting challenge – particularly given the leading prospect of hydrogen as an energy-storage medium, as opposed to storage of electric charge directly. With the advance of the Hydrogen Economy, the need for hydrogen storgae will become even greater, in terms of realising the ambition of true Grid penetration of renewable-energy approaches, so as to mis-match demand and supply. Especially in areas without favourable salt-cavern or geological energy-storage options, manmade (mixed) hydrogen hydrates constitute an important Grid-scalable and economically-feasible approach. This special issue studies the funadamental and applied aspects of realising hydrogen strage in clathrate hydrates, from quantal and classical treatment of the chemical physics of structural and dynamical properties, hydrogen uptake and release, intra-hydrate diffusivity, as well as engineering-inspired manipulation and control of operational hydrate-based hydrogen-storage systems based on microscopic insights. 

Prof. Niall English
Dr. Mohammad Reza Ghaani
Guest Editors

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Keywords

  • Hydrogen
  • Clathrate
  • Hydrate
  • Hydrogen Storage

Published Papers (5 papers)

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Research

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Article
Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis
Appl. Sci. 2021, 11(1), 282; https://doi.org/10.3390/app11010282 - 30 Dec 2020
Cited by 3 | Viewed by 1129
Abstract
The inter-cage hopping in a type II clathrate hydrate with different numbers of H2 and D2 molecules, from 1 to 4 molecules per large cage, was studied using a classical molecular dynamics simulation at temperatures of 80 to 240 K. We [...] Read more.
The inter-cage hopping in a type II clathrate hydrate with different numbers of H2 and D2 molecules, from 1 to 4 molecules per large cage, was studied using a classical molecular dynamics simulation at temperatures of 80 to 240 K. We present the results for the diffusion of these guest molecules (H2 or D2) at all of the different occupations and temperatures, and we also calculated the activation energy as the energy barrier for the diffusion using the Arrhenius equation. The average occupancy number over the simulation time showed that the structures with double and triple large-cage H2 occupancy appeared to be the most stable, while the small cages remained with only one guest molecule. A Markov model was also calculated based on the number of transitions between the different cage types. Full article
(This article belongs to the Special Issue Hydrogen Storage in Gas Hydrates)
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Article
Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H2 and D2 in Doubly-Occupied 51264 Cages in sII Clathrate Hydrates from Path-Integral and Classical Molecular Dynamics
Appl. Sci. 2021, 11(1), 54; https://doi.org/10.3390/app11010054 - 23 Dec 2020
Cited by 5 | Viewed by 1061
Abstract
The intra-cage behaviour of guest H2 and D2 molecules in doubly occupied 51264 cages in structure-II (sII) clathrate hydrates were investigated using classical and path-integral molecular dynamics at 100 K. We probed the structure of tetrahedral sites, proton [...] Read more.
The intra-cage behaviour of guest H2 and D2 molecules in doubly occupied 51264 cages in structure-II (sII) clathrate hydrates were investigated using classical and path-integral molecular dynamics at 100 K. We probed the structure of tetrahedral sites, proton vibrations, localised molecular rattling timescales at sites, and the jump-diffusion travel of H2 and D2 molecules between sites. The site-diffusion model was correlated with experimental neutron scattering data, and the cage occupancies were then discussed in light of recent state-of-the-art experimental and theoretical findings in the literature. Full article
(This article belongs to the Special Issue Hydrogen Storage in Gas Hydrates)
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Article
Hydrogen Storage in Propane-Hydrate: Theoretical and Experimental Study
Appl. Sci. 2020, 10(24), 8962; https://doi.org/10.3390/app10248962 - 15 Dec 2020
Cited by 4 | Viewed by 1281
Abstract
There have been studies on gas-phase promoter facilitation of H2-containing clathrates. In the present study, non-equilibrium molecular dynamics (NEMD) simulations were conducted to analyse hydrogen release and uptake from/into propane planar clathrate surfaces at 180–273 K. The kinetics of the formation [...] Read more.
There have been studies on gas-phase promoter facilitation of H2-containing clathrates. In the present study, non-equilibrium molecular dynamics (NEMD) simulations were conducted to analyse hydrogen release and uptake from/into propane planar clathrate surfaces at 180–273 K. The kinetics of the formation of propane hydrate as the host for hydrogen as well as hydrogen uptake into this framework was investigated experimentally using a fixed-bed reactor. The experimental hydrogen storage capacity propane hydrate was found to be around 1.04 wt% in compare with the theoretical expected 1.13 wt% storage capacity of propane hydrate. As a result, we advocate some limitation of gas-dispersion (fixed-bed) reactors such as the possibility of having un-reacted water as well as limited diffusion of hydrogen in the bulk hydrate. Full article
(This article belongs to the Special Issue Hydrogen Storage in Gas Hydrates)
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Article
Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment
Appl. Sci. 2020, 10(23), 8504; https://doi.org/10.3390/app10238504 - 28 Nov 2020
Cited by 1 | Viewed by 911
Abstract
The one-dimensional Schrödinger equation, applied to the H2 intramolecular stretch coordinate in singly to quadruply occupied large cages in extended Type II (sII) hydrogen clathrate hydrate, was solved numerically herein via potential-energy scans from classical molecular dynamics (MD), employing bespoke force-matched H [...] Read more.
The one-dimensional Schrödinger equation, applied to the H2 intramolecular stretch coordinate in singly to quadruply occupied large cages in extended Type II (sII) hydrogen clathrate hydrate, was solved numerically herein via potential-energy scans from classical molecular dynamics (MD), employing bespoke force-matched H2–water potential. For both occupation cases, the resultant H–H stretch spectra were redshifted by ~350 cm−1 vis-à-vis their classically sampled counterparts, yielding semi-quantitative agreement with experimental Raman spectra. In addition, ab initio MD was carried out systematically for different cage occupations in the extended sII hydrate to assess the effect of differing intra-cage intrinsic electric field milieux on H–H stretch frequencies; we suggest that spatial heterogeneity of the electrostatic environment is responsible for some degree of peak splitting. Full article
(This article belongs to the Special Issue Hydrogen Storage in Gas Hydrates)
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Review

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Review
A Review of Reactor Designs for Hydrogen Storage in Clathrate Hydrates
Appl. Sci. 2021, 11(2), 469; https://doi.org/10.3390/app11020469 - 06 Jan 2021
Cited by 7 | Viewed by 1945
Abstract
Clathrate hydrates are ice-like, crystalline solids, composed of a three-dimensional network of hydrogen bonded water molecules that confines gas molecules in well-defined cavities that can store gases as a solid solution. Ideally, hydrogen hydrates can store hydrogen with a maximum theoretical capacity of [...] Read more.
Clathrate hydrates are ice-like, crystalline solids, composed of a three-dimensional network of hydrogen bonded water molecules that confines gas molecules in well-defined cavities that can store gases as a solid solution. Ideally, hydrogen hydrates can store hydrogen with a maximum theoretical capacity of about 5.4 wt%. However, the pressures necessary for the formation of such a hydrogen hydrate are 180–220 MPa and therefore too high for large-scale plants and industrial use. Thus, since the early 1990s, there have been numerous studies to optimize pressure and temperature conditions for hydrogen formation and storage and to develop a proper reactor type via optimisation of the heat and mass transfer to maximise hydrate storage capacity in the resulting hydrate phase. So far, the construction of the reactor has been developed for small, sub-litre scale; and indeed, many attempts were reported for pilot-scale reactor design, on the multiple-litre scale and larger. The purpose of this review article is to compile and summarise this knowledge in a single article and to highlight hydrogen-storage prospects and future challenges. Full article
(This article belongs to the Special Issue Hydrogen Storage in Gas Hydrates)
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