Artículo
DFT study of graphene oxide reduction by a dopamine species
Domancich, Nicolás Fernando
; Rossi Fernandez, Ana Cecilia
; Meier, Lorena Alejandra
; Fuente, Silvia Andrea
; Castellani, Norberto Jorge
Fecha de publicación:
04/07/2019
Editorial:
Taylor & Francis Ltd
Revista:
Molecular Physics
ISSN:
0026-8976
e-ISSN:
1362-3028
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Recently a large interest has arisen for using less active reducers of graphene oxide, GO, that are friendly with the environment. In the present work, a DFT theoretical study on the reduction process of GO model surfaces is performed taking into account zwitterionic dopamine, ZDA, as reducing agent. Several periodic models representing epoxy and hydroxyl patches on GO basal plane are proposed. As the number of oxide groups in a patch of epoxies or hydroxyls on the surface of graphene increases from 1 to 5, these systems become more stable. Whereas the adsorption of ZDA on patches of GO with 5 epoxy groups is non-dissociative, that of ZDA on patches of GO with 5 hydroxyl groups is fundamentally dissociative, reducing the surface of graphene oxide. The H2O molecule produced in the GO reduction becomes trapped to ZDA through a hydrogen bond. The ZDA binding to GO was analysed by considering electrostatic effects and attractive non-covalent contributions due to vdW interactions.
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Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Domancich, Nicolás Fernando; Rossi Fernandez, Ana Cecilia; Meier, Lorena Alejandra; Fuente, Silvia Andrea; Castellani, Norberto Jorge; DFT study of graphene oxide reduction by a dopamine species; Taylor & Francis Ltd; Molecular Physics; 4-7-2019; 1-15
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