Mechanism of Hydrogen Sorption in Single-Walled Carbon Nanotubes

Cheng, Hansong; Pez, Guido P.; Cooper, Alan C.

doi:10.1021/ja0155231

Cited by 123 publications

(111 citation statements)

References 20 publications

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“…15 Molecular dynamics has been used to demonstrate that molecular hydrogen adsorption on SWNTs can occur up to temperatures of 600 K with binding energies of 300 meV. 16 Arellano et al used molecular dynamics to investigate hydrogen physisorption onto armchair nanotubes. 12 Physisorption was found to be weak with internal binding energies larger than external energies.…”

Section: Introductionmentioning

confidence: 99%

Ab initioinvestigation of molecular hydrogen physisorption on graphene and carbon nanotubes

2007

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Density-functional theory is used to investigate hydrogen physisorption on a graphene layer and on single wall carbon nanotubes. Both external and internal adsorption sites of ͑9, 0͒ and ͑10, 0͒ carbon nanotubes have been studied with the hydrogen molecular axis oriented parallel or perpendicular to the nanotube wall. A range of hydrogen molecule binding sites has been examined and it is found that hydrogen binds weakly to each of the graphitic structures and at all adsorption sites examined. Calculations using different functionals reveal that the binding energies are a factor of 2 larger for hydrogen bound inside the nanotubes than for adsorption outside the nanotubes or on the graphene layer. Furthermore, configurations of the hydrogen molecular axis parallel to the nanotube wall or graphene layer bind more effectively than configurations where the axis is normal to the carbon nanostructures. The differing behavior between the carbon nanostructures is attributed to the curvature of the structure and the hydrogen-carbon electron interactions, where analysis of the electron density reveals evidence of charge redistribution with little charge transfer. The potential of hydrogen physisorption to carbon nanostructures for hydrogen storage and delivery is also discussed.

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Section: Introductionmentioning

confidence: 99%

Ab initioinvestigation of molecular hydrogen physisorption on graphene and carbon nanotubes

2007

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“…Even when modeling attempts have addressed related issues, different modeling principles do not necessarily provide consistent results. A good example for this is the estimate for the uptake of hydrogen by metallic-type SWCNTs [ (10,10) or (9, 9)] which was found to range from 14.3 wt% [274], or 3.3 wt% [275], to <0.5 wt% [276] for density functional theory, geometrical model, and quantum-mechanical molecular dynamics, respectively. Experimental confirmations are then needed in many instances because real systems are far from the simplified cases (from the point of view of the number of atoms, structural perfection, chemical complexity, etc.)…”

Section: Discussionmentioning

confidence: 99%

Properties of Carbon Nanotubes

Monthioux

Flahaut

Escoffier

et al. 2014

Handbook of Nanomaterials Properties

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“…We believe that the most serious issue is in the author's choice of unit cell parameters which materially compromises any meaningful comparison of their calculated adsorption energies to those reported in our paper, 2 and indeed, to the heats of adsorption of hydrogen on SWNT reported in the literature. 6 For reasons that are not clear from their discussion, they have selected a tetragonal unit cell to represent the ͑7,7͒ armchair nanotube lattice despite their own geometric analysis, mentioned previously, that uses a hexagonal lattice in the unit cell.…”

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confidence: 82%

“…Second, the nonbonding interactions in the curved carbon environment are in general not adequately described in the classical potential functions, which is critical in order to accurately calculate the structures and energetics for H 2 adsorption in SWNT. We have recently suggested a simple computational procedure that combines force field parameters developed for sp 2 and sp 3 carbons to describe the nonbonding interactions, including H 2 -C and C-C, in curved carbon materials. 9 In doing so, we obtained all the force field parameters that are strongly curvature dependent.…”

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confidence: 99%