Journal ArticleDOI
Tuning clathrate hydrates for hydrogen storage
Huen Lee,Jongwon Lee,Do Youn Kim,Jeasung Park,Yutaek Seo,Huang Zeng,Igor L. Moudrakovski,Christopher I. Ratcliffe,John A. Ripmeester +8 more
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TLDR
Hydrogen storage capacities in THF-containing binary-clathrate hydrates can be increased to ∼4 wt% at modest pressures by tuning their composition to allow the hydrogen guests to enter both the larger and the smaller cages, while retaining low-pressure stability.Abstract:
The storage of large quantities of hydrogen at safe pressures is a key factor in establishing a hydrogen-based economy. Previous strategies--where hydrogen has been bound chemically, adsorbed in materials with permanent void space or stored in hybrid materials that combine these elements--have problems arising from either technical considerations or materials cost. A recently reported clathrate hydrate of hydrogen exhibiting two different-sized cages does seem to meet the necessary storage requirements; however, the extreme pressures (approximately 2 kbar) required to produce the material make it impractical. The synthesis pressure can be decreased by filling the larger cavity with tetrahydrofuran (THF) to stabilize the material, but the potential storage capacity of the material is compromised with this approach. Here we report that hydrogen storage capacities in THF-containing binary-clathrate hydrates can be increased to approximately 4 wt% at modest pressures by tuning their composition to allow the hydrogen guests to enter both the larger and the smaller cages, while retaining low-pressure stability. The tuning mechanism is quite general and convenient, using water-soluble hydrate promoters and various small gaseous guests.read more
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Journal ArticleDOI
Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections
Julian Gebhardt,Francesc Viñes,Francesc Viñes,Patrick Bleiziffer,Wolfgang Hieringer,Andreas Görling +5 more
TL;DR: Energy profiles and estimates of kinetic constants for the H2 splitting reaction reveal that H2 is likely to be adsorbed molecularly on sites of (MgO)6, (BaO)Six, and (BeO) 6 clusters, suggesting a rapid H2 uptake/release at operating temperatures and moderate pressures.
Journal ArticleDOI
Ab initio study of the molecular hydrogen occupancy in pure H2 and binary H2-THF clathrate hydrates
TL;DR: In this article, the hydrogen storage capacity in clathrate hydrate was studied by ab initio calculations and molecular dynamics simulations, and it was shown that the cage occupancy in small and large cages is affected by each other, and THF has a stabilization effect on the hydrate structure.
Journal ArticleDOI
Phase Equilibrium Conditions for Clathrate Hydrates of Tetra-n-butylammonium Bromide (TBAB) and Xenon
TL;DR: In this article, the phase equilibrium pT conditions for the Xenon-Tetra-n-butylammonium bromide (TBAB) water system were characterized by an isochoric method in the pressure range from (0.05 to 0.3) MPa using TBAB solutions with mole fractions ranging from ( 0.0029 to 0.0137).
Journal ArticleDOI
Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates
TL;DR: In this paper, the growth of H2 + CH4 binary hydrates for two sets of temperature and pressure conditions by using molecular dynamics simulations with atomic models was studied, and it was shown that CH4 acts as a thermodynamic promoter for H2+CH4 hydrate formation, while H2 act as a kinetic promoter for hydrate growth at some of the working conditions.
Journal ArticleDOI
Synthesis and characterization of K8-x(H2) ySi46
Doinita Neiner,Norihiko L. Okamoto,Ping Yu,Sharon Leonard,Cathie L. Condron,Michael F. Toney,Quentin M. Ramasse,Nigel D. Browning,Nigel D. Browning,Susan M. Kauzlarich +9 more
TL;DR: A hydrogen-containing inorganic clathrate with the nominal composition, K(7),H(2))(3)Si(46), has been prepared in 98% yield by the reaction of K(4,Si(4) with NH(4)-Br as discussed by the authors.
References
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Journal ArticleDOI
Hydrogen clusters in clathrate hydrate.
Wendy L. Mao,Wendy L. Mao,Ho-kwang Mao,Alexander F. Goncharov,Viktor V. Struzhkin,Quanzhong Guo,J. Z. Hu,Jinfu Shu,Russell J. Hemley,Maddury Somayazulu,Yusheng Zhao +10 more
TL;DR: High-pressure Raman, infrared, x-ray, and neutron studies show that H2 and H2O mixtures crystallize into the sII clathrate structure with an approximate H2/H2Omolar ratio of 1:2.