2026-07-20T01:31:01Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/75432023-04-18T12:31:11Zcom_10259.4_2527com_10259_5086com_10259_2604com_10259_4323col_10259.4_2528col_10259_4330
Graphene Formation through Spontaneous Exfoliation of Graphite by Chlorosulfonic Acid: A DFT Study
Bol Arreba, Alfredo
Gómez Ayala, Mª Isabel
Cordero Tejedor, Nicolás A.
Graphene
Exfoliation
Chlorosulfonic acid
DFT
Using exfoliating agents is one of the most promising ways for large-scale production of
liquid dispersed graphenic materials from graphite. Therefore, it is crucial to know the reason why
some molecules have a larger exfoliating power than others. The highest reported experimental yield
for 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 studied
within the framework of Density Functional Theory (DFT). Equilibrium configurations, electron
transfers, binding energies, and densities of states are presented for two acid concentrations and for
two situations: adsorption (on monolayer and bilayer graphene) and intercalation (in between simple
hexagonal and Bernal-stacked bilayer graphene). Experimental exfoliation power and dispersion
stability are explained in terms of charge transfer—the largest found among several studied exfoliating
and surfactant agents—facilitated by the good geometrical matching of chlorosulfonic acid molecules
to constituent carbon rings of graphene. This matching is in the origin of the tendency toward
adsorption of chlorosulfonic acid molecules on graphene monolayers when they separate, originating
the charging of the monolayers that precludes their reaggregation.
2023-03-14
2023-03-14
2023-01
info:eu-repo/semantics/article
http://hdl.handle.net/10259/7543
10.3390/micro3010011
2673-8023
eng
Micro. 2023, V. 3, n. 1, p. 143-155
https://doi.org/10.3390/micro3010011
info:eu-repo/grantAgreement/MINECO//MAT2014-54378-R/ES/SINERGIAS ENTRE CARBONES POROSOS Y NANOPARTICULAS: APLICACIONES AL ALMACENAMIENTO Y USO DE HIDROGENO COMO COMBUSTIBLE Y A CATALISIS/
info:eu-repo/grantAgreement/Junta de Castilla y León//VA050U14/
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
Atribución 4.0 Internacional
MDPI