The role of vacancies in electric field mediated graphene oxide reduction

摘要

Electric fields are regarded as a promising means of graphene oxide reduction, but previous studies have only focused on pristine graphene. Here, based on first principles density functional theory calculations, we report on electric field mediated reduction of neutral and charged O and hydroxyl groups from both pristine and defective graphene sheets. The critical electric field strengths for different species are determined in facilitating a progressive and selective graphene oxide reduction. Our results demonstrate that the presence of vacancy defects significantly inhibits the effectiveness of electric fields as a means of reduction of O and OH functionals, due to the complexities that arise between the functional group and vacancy edge atoms in the presence of an applied electric field. Published by AIP Publishing.