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paper35
Authors
Hossein Tavakol, Akram Mollaei-Renani
Publication date
2014
Journal
Structural Chemistry
Pages
1-9
Publisher
Springer US
Description
Abstract Graphene is an important material in adsorption processes because of its high
surface. In this work, the interactions between graphene (G), S-doped graphene (SG), and
2S-doped graphene (2SG) with eight small molecules including molecular halogens, CH 3
OH, CH 3 SH, H 2 O, and H 2 S were studied using density functional theory calculations.
The adsorption energies showed that the SG was the best adsorbent, fluorine was the best
adsorbate, and all molecular halogens were adsorbed on graphenes better than the other ...
surface. In this work, the interactions between graphene (G), S-doped graphene (SG), and
2S-doped graphene (2SG) with eight small molecules including molecular halogens, CH 3
OH, CH 3 SH, H 2 O, and H 2 S were studied using density functional theory calculations.
The adsorption energies showed that the SG was the best adsorbent, fluorine was the best
adsorbate, and all molecular halogens were adsorbed on graphenes better than the other ...