2026-07-20T03:18:41Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/75432023-04-18T12:31:11Zcom_10259.4_2527com_10259_5086com_10259_2604com_10259_4323col_10259.4_2528col_10259_4330

00925njm 22002777a 4500 dc Bol Arreba, Alfredo author Gómez Ayala, Mª Isabel author Cordero Tejedor, Nicolás A. author 2023-01 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. http://hdl.handle.net/10259/7543 10.3390/micro3010011 2673-8023 Graphene Exfoliation Chlorosulfonic acid DFT Graphene Formation through Spontaneous Exfoliation of Graphite by Chlorosulfonic Acid: A DFT Study