Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations

 

Autores
Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose Luis
Tipo de recurso
artículo
Estado
Versión publicada
Año de publicación
2013
País
Argentina
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio
CONICET Digital (CONICET)
Descripción
The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromatics in general, and phenolic compounds in particular, through semi-empirical quantum mechanical calculations using different approaches. Our results raise doubts that phenol is primarily adsorbed in flat position on the graphene layers, and consequently whether the adsorption forces are controlled by π–π dispersion interactions between the aromatic ring of phenol and the graphene layer structure. Based on the results of quantum mechanical calculations (carried out through various approaches), we conclude that neither surface oxidation nor the presence of a polarizable solvent is consistent with the claim that π–π interactions are dominant in the adsorption of phenolic compounds on graphite.
Idioma
inglés
OAI Identifier
oai:ri.conicet.gov.ar:11336/4772
Enlace del recurso
http://hdl.handle.net/11336/4772
Nivel de acceso
Acceso abierto
Materia
PHENOL
ADSORPTION
SEMIEMPIRICAL CALCULATION
ACTIVATED CARBON
Físico-Química, Ciencia de los Polímeros, Electroquímica
Ciencias Químicas
CIENCIAS NATURALES Y EXACTAS