▎ 摘　　要

The modification of graphene with acetic acid (AA) and benzoic acid (BA) was performed through computational simulations using the density functional theory (DFT). Pristine graphene, graphene with vacancies and Stone Wales defects were considered. Adsorption results on pristine and Stone-Wales defected grapehene show weak physical interactions with both molecules, as confirmed by the non-covalent interaction index. Functionalized graphene sheets have similar structural and electronic properties. On the other hand, by placing vacancies in its structure, graphene promotes strong molecule adsorption on the surface due to the dangling bonds in these systems. Chemical adsorption is present by having a stronger interaction between the acids and surface. Single vacancy graphene becomes metallic. However, upon functionalizing it with acetic acid and benzoic acid, the electronic properties become pristine-like, demonstrating that functionalization with weak acids does not change the electronic characteristics of graphene.