Methane Adsorption on Aggregates of Fullerenes: Site-Selective Storage Capacities and Adsorption Energies

Methane adsorption on positively charged aggregates of C(60) 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 adsorpti...

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Detalles Bibliográficos
Autores principales: Kaiser, Alexander, Zöttl, Samuel, Bartl, Peter, Leidlmair, Christian, Mauracher, Andreas, Probst, Michael, Denifl, Stephan, Echt, Olof, Scheier, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: WILEY-VCH Verlag 2013
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3799018/
https://www.ncbi.nlm.nih.gov/pubmed/23744834
http://dx.doi.org/10.1002/cssc.201300133
Descripción
Sumario:Methane adsorption on positively charged aggregates of C(60) 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.

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