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Methane Adsorption on Aggregates of Fullerenes: Site‐Selective Storage Capacities and Adsorption Energies
Author(s) -
Kaiser Alexander,
Zöttl Samuel,
Bartl Peter,
Leidlmair Christian,
Mauracher Andreas,
Probst Michael,
Denifl Stephan,
Echt Olof,
Scheier Paul
Publication year - 2013
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201300133
Subject(s) - adsorption , methane , fullerene , graphene , graphite , molecular dynamics , carbon nanotube , carbon fibers , chemical physics , chemical engineering , materials science , chemistry , nanotechnology , computational chemistry , organic chemistry , composite material , composite number , engineering
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.