DFT study of graphene oxide reduction by a dopamine species

NICOLÁS DOMANCICH; ANA ROSSI; LORENA MEIER; FUENTE, SILVIA; N. CASTELLANI

MOLECULAR PHYSICS

TAYLOR & FRANCIS LTD

Lugar: Londres; Año: 2019

0026-8976

Recently a large interest has arisen for using less active reducers of grapheneoxide, GO, that are friendly with the environment. In the present work a DFTtheoretical study on the reduction process of GO model surfaces is performedtaking into account zwitterionic dopamine, ZDA, as reducing agent. Severalperiodic models representing epoxy and hydroxyl patches on GO basal plane areproposed. As the number of oxide groups in a patch of epoxies or hydroxyls onthe 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 nondissociative,that of ZDA on patches of GO with 5 hydroxyl groups isfundamentally dissociative, reducing the surface of graphene oxide. The H2Omolecule produced in the GO reduction becomes trapped to ZDA through ahydrogen bond. The ZDA binding to GO was analysed by consideringelectrostatic effects and attractive non-covalent contributions due to vdWinteractions.