RT info:eu-repo/semantics/article
T1 Graphene Formation through Spontaneous Exfoliation of Graphite by Chlorosulfonic Acid: A DFT Study
A1 Bol Arreba, Alfredo
A1 Gómez Ayala, Mª Isabel
A1 Cordero Tejedor, Nicolás A.
K1 Graphene
K1 Exfoliation
K1 Chlorosulfonic acid
K1 DFT
K1 Física
K1 Physics
AB Using exfoliating agents is one of the most promising ways for large-scale production ofliquid dispersed graphenic materials from graphite. Therefore, it is crucial to know the reason whysome molecules have a larger exfoliating power than others. The highest reported experimental yieldfor the liquid phase single-surfactant spontaneous exfoliation of graphite, i.e., without sonication,has been obtained using chlorosulfonic acid. The ability of this acid to disperse graphite is studiedwithin the framework of Density Functional Theory (DFT). Equilibrium configurations, electrontransfers, binding energies, and densities of states are presented for two acid concentrations and fortwo situations: adsorption (on monolayer and bilayer graphene) and intercalation (in between simplehexagonal and Bernal-stacked bilayer graphene). Experimental exfoliation power and dispersionstability are explained in terms of charge transfer—the largest found among several studied exfoliatingand surfactant agents—facilitated by the good geometrical matching of chlorosulfonic acid moleculesto constituent carbon rings of graphene. This matching is in the origin of the tendency towardadsorption of chlorosulfonic acid molecules on graphene monolayers when they separate, originatingthe charging of the monolayers that precludes their reaggregation.
PB MDPI
YR 2023
FD 2023-01
LK http://hdl.handle.net/10259/7543
UL http://hdl.handle.net/10259/7543
LA eng
NO This work was supported by the Spanish MICINN and the European Regional Development Fund (grant MAT2014-54378-R) as well as Junta de Castilla y León (grant VA050U14).
DS Repositorio Institucional de la Universidad de Burgos
RD 03-may-2024