Hydrogen Storage in Propane-Hydrate: Theoretical and Experimental Study

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 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.

Gas Hydrates as High-Efficiency Storage System: Perspectives and Potentialities

“…They were able to produce hydrate at pressures ranging from 2.51 to 7.9 MPa and at corresponding temperatures equal to 275.3-283.2 K. In this work, as in similar studies, the concentration of hydrogen within the hydrate lattice was the most limiting factor. In addition, recent studies confirm the advantages, in terms of reduced pressures required, associated with the enclathration of hydrogen mixed with natural gas mixtures [88][89][90].…”

A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates

“…H2 storage capacity (wt.%) can be reduced by increasing the molecular weight of the promoter [337]. NEMD simulations to study the H2 storage in C3H8 hydrate revealed that the diffusion coefficient at 273 K is approximately 1.5 times higher than that at 260 K. Based on the experimental and theoretical estimations, H2 content in C3H8 hydrate can be stored by 1.04 wt% and 1.13 wt% respectively [338]. It was estimated that for the pressure ranges over 270 MPa, double occupancy prevails with the single occupancy of Argon molecules in large cages [339].…”

A comprehensive review of hydrogen production and storage: A focus on the role of nanomaterials

“…Their computations also illustrated that a single H2 molecule occupies the small cages of the hydrate, whereas the large cages are likely to contain one THF molecule together with one H2 molecule. Ghaani et al [232] utilized non-equilibrium molecular dynamics (NEMD) simulations to analyze H2 release and uptake from propane planar clathrate surfaces at 180-273 K. The obtained experimental H2 storage capacity (using a fixed bed reactor) was 1.04 wt.% in comparison to the theoretically obtained 1.13 wt.% of the propane hydrate. A novel dual-function (thermodynamic and kinetic) promoter, 1,3dioxolane (DIOX), was proposed by Zhang et al [233] for H2-bearing sII hydrate formation.…”