Storage of hydrogen by physisorption on carbon and nanostructured materials

Bénard, Pierre; Chahine, Richard

doi:10.1016/j.scriptamat.2007.01.008

Cited by 243 publications

(134 citation statements)

References 23 publications

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“…1 A broad range of materials have been proposed for hydrogen storage, such as conventional mental hydrides, 2 sorbents (carbon-based materials [3][4][5] and metal-organic frameworks 6,7 ), and complex hydrides. 8,9 Among them, alkali metal and alkaline earth metal salts of [ 4 ] − (alanates, amides, and borohydrides) have received considerable attention as potential hydrogen storage materials in the past decade because of their relatively high hydrogen volumetric and gravimetric densities.…”

Section: Introductionmentioning

confidence: 99%

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Native defects in LiNH2: A first-principles study

Wang

et al. 2011

Phys. Rev. B

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Native defects in lithium amide (LiNH 2 ), a promising candidate for hydrogen storage, are investigated by first-principles calculations based on density functional theory. We examine the structural properties and formation energies of H-, Li-, and N-related defects in all possible states. We find that the dominant H-and Li-related defects are in charged states, i.e., negatively charged H vacancy (V H − ), positively charged H interstitial (H i + ), negatively charged Li vacancy (V Li − ), and positively charged Li interstitial (I Li + ). V Li − and I Li + are present in the highest concentration. The positively charged NH 2 vacancy has the lowest formation energy among N-related defects. Furthermore, migration processes of the dominant defects are investigated. V Li − diffuses most rapidly with the lowest migration energy of 0.20 eV. Both formation and migration energies of Li-related dominant defects are found to be lower than those of H-related dominant defects. With an activation energy of 0.72 eV, V Li − is the major diffusive species in LiNH 2 . Our results further indicate that the formation of H i is the bottleneck for H transport.

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Section: Introductionmentioning

confidence: 99%

“…10 But it was later shown that the reverse chemical Reaction (1) proceeds with two elementary steps, as defined by Eqs. (2) and (3): 12,13 2LiNH 2 = Li 2 NH + NH 3 (2)…”

Section: Introductionmentioning

confidence: 99%

Native defects in LiNH2: A first-principles study

Wang

et al. 2011

Phys. Rev. B

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“…The development of a suitable material for reversible storage of hydrogen still remains a "grand challenge," 1,2 in particular for vehicular applications. 1 Although some materials are potentially attractive, even the most promising candidates, nanoporous activated carbons, [3][4][5][6] have yet to meet the U.S. Department of Energy ͑DOE͒ 2010 targets ͑0.045 kg H 2 / kg system, 28 kg H 2 / m 3 system at room temperature for light-duty vehicles 7 ͒. Recent achievement in engineering carbons nanospaces resulted in preparation of very high surface area materials ͑Ͼ3000 m 2 / g͒ performing exceedingly well at cryogenic temperature ͑ϳ0.1 kg H 2 / kg system at P = 100 bar 6,8 ͒.…”

mentioning

confidence: 99%

Enhanced hydrogen adsorption in boron substituted carbon nanospaces

Firlej¹,

Roszak²,

Kuchta³

et al. 2009

The Journal of Chemical Physics

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Activated carbons are one of promising groups of materials for reversible storage of hydrogen by physisorption. However, the heat of hydrogen adsorption in such materials is relatively low, in the range of about 4-8 kJ/mol, which limits the total amount of hydrogen adsorbed at P = 100 bar to ϳ2 wt % at room temperature and ϳ8 wt % at 77 K. To improve the sorption characteristics the adsorbing surfaces must be modified either by substitution of some atoms in the all-carbon skeleton by other elements, or by doping/intercalation with other species. In this letter we present ab initio calculations and Monte Carlo simulations showing that substitution of 5%-10% of atoms in a nanoporous carbon by boron atoms results in significant increases in the adsorption energy ͑up to 10-13.5 kJ/mol͒ and storage capacity ͑ϳ5 wt % at 298 K, 100 bar͒ with a 97% delivery rate. Hydrogen is widely considered an essential part of our energy future despite the substantial difficulties derived from its low volumetric energy density. The development of a suitable material for reversible storage of hydrogen still remains a "grand challenge," 1,2 in particular for vehicular applications.1 Although some materials are potentially attractive, even the most promising candidates, nanoporous activated carbons, [3][4][5][6] have yet to meet the U.S. Department of Energy ͑DOE͒ 2010 targets ͑0.045 kg H 2 / kg system, 28 kg H 2 / m 3 system at room temperature for light-duty vehicles 7 ͒. Recent achievement in engineering carbons nanospaces resulted in preparation of very high surface area materials ͑Ͼ3000 m 2 / g͒ performing exceedingly well at cryogenic temperature ͑ϳ0.1 kg H 2 / kg system at P = 100 bar 6,8 ͒. However, the low heat of hydrogen physisorption on carbons ͑4-8 kJ/mol͒ results in low storage capacities at room temperature ͑ϳ0.02 kg H 2 / kg system at P = 100 bar͒. 5,6 The challenge is, thus, to find ways to increase the interaction of hydrogen and a carbon substrate.Boron-doped carbons are widely conjectured to be the suitable materials for hydrogen storage. It is believed that boron doping raises the binding energy to levels that would enable room temperature storage at moderate ͑Ͻ100 bar͒ pressures. This increase in the binding energy appears to be caused by boron acting as a p-type dopant, introducing electron deficiency in the graphite layer planes, thus lowering the Fermi level and increasing the surface polarizability.9,10 It is also possible that a partial charge transfer from the occupied orbital of H 2 to the empty p z orbital of B increases the interaction energy between H 2 and boron substituted carbon surface.11,12 So far, however, neither solid computational evidence ͑i.e., from first principles, beyond Ref. 11 for B-doped fullerenes͒ nor clear experimental evidence for enhanced hydrogen storage capacities of boron-doped carbons have been presented ͑to the best of our knowledge͒. Specifically, a major question is to what extent a single boron atom, substituted in graphitic carbon surface, creates high binding energies not o...

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“…Metal organic frameworks (MOFs) are networks of transition metal atoms bridged by organic ligands that have been proposed as structured nanoporous materials for hydrogen storage [129][130][131][132][133][134]. Sometimes called crystal sponges, MOFs are essentially scaffolds made up of linked rods-the structure that makes for maximum surface area.…”

Section: Metal Organic Frameworkmentioning

confidence: 99%

Advances in the application of nanotechnology in enabling a ‘hydrogen economy’

2008

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Hydrogen is gaining a great deal of attention as an energy carrier as well as an alternative fuel. However, in order to fully implement the so called 'hydrogen economy' significant technical challenges need to be overcome in the fields of production and storage of hydrogen and its point of use especially in fuel cells for the automotive industry. The purpose of this review is to present and discuss recent advances in the use of nanomaterials for solar hydrogen production and on-board solid state storage of hydrogen. The role of nanotechnology in enhancing the efficiency of fuel cells and reducing their cost is also discussed.

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Storage of hydrogen by physisorption on carbon and nanostructured materials

Cited by 243 publications

References 23 publications

Native defects in LiNH2: A first-principles study

Native defects in LiNH2: A first-principles study

Enhanced hydrogen adsorption in boron substituted carbon nanospaces

Advances in the application of nanotechnology in enabling a ‘hydrogen economy’

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