Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects

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

SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2023

0039-6028

Nowadays, the production of reduced carbon by means of chemical procedures is an economic alternative ofrelatively easy implementation. To this purpose, the use of a catecholamine as dopamine has been considered anattractive option, because, in addition to the fact that dopamine is an environmentally friendly compound, it hasthe capability to generate a surface coating on reduced graphene oxide, favoring its applicability in compositematerials. In the present DFT approach, the reduction process of graphene oxide model surfaces taking intoaccount four different dopamine species as reductants and different routes for dissociation reactions wereexplored, particularly those due to catechol and amine groups of dopamine species. Our results indicate that thezwitterionic and protonated species exhibit stronger adsorbate-substrate bonding strength as well as largerreactivity, compared with neutral and deprotonated ones. This behavior can be attributed to a higher electrontransfer to the substrate. Different mechanisms for a complete graphene oxide reduction have been explored. Theroutes involving the amine group of dopamine are more favored than those through a catechol group. The resultsof this DFT approach are of special value for the research on dopamine coatings.