Understanding the interfacial interactions between dopamine and different graphenes for biomedical materials

Abstract

The interaction mechanisms of dopamine (DA) on pristine graphene (G), Stone–Wales defective graphene (DG), graphene oxide (GO), and Fe-doped graphene (Fe-G) surfaces have been investigated via simulation. It has been found that the adsorption configurations of DA molecules on graphene-based materials greatly affect the interaction energies between the DA molecules and graphene surfaces. The interactions between a DA molecule and G or DG surface were predominantly regarded as a physical adsorption process, wherein a DA molecule was chemisorbed on the GO surface with –OH in the DA molecule pointing towards the GO surface. It was also demonstrated that DA could be chemisorbed on the Fe-G surface. The study forms a guideline for designing graphene-based materials with specific structure or chemical groups to satisfy the demands for DA related applications.