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Methane adsorption on aggregates of fullerenes: site-selective storage capacities and adsorption energies.

ABSTRACT: Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118-281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a newly developed force field for methane-methane and fullerene-methane interaction. The effects of corrugation and curvature are discussed and compared with data for adsorption on graphite, graphene, and carbon nanotubes.

SUBMITTER: Kaiser A

PROVIDER: S-EPMC3799018 | biostudies-literature | 2013 Jul

REPOSITORIES: biostudies-literature

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Methane adsorption on aggregates of fullerenes: site-selective storage capacities and adsorption energies.

Kaiser Alexander A Zöttl Samuel S Bartl Peter P Leidlmair Christian C Mauracher Andreas A Probst Michael M Denifl Stephan S Echt Olof O Scheier Paul P

ChemSusChem 20130606 7

Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118-281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a newly developed force field for methane-methane and fullerene-methane interaction. The effects of corruga ...[more]

PMID: 23744834

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