Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol

The effect of the oxidized functional groups on the structural, electronic, and reactivity properties of armchair graphene nanoribbons has been investigated in the framework of the density functional theory. The presence of functional groups near the edges stabilizes the oxidized graphene nanoribbons (OGNRs) more than substituting near the center. Overall, we found slight differences in the electronic properties of OGNRs concerning the pristine ones. The oxygen contribution of functional groups to the DOS is found in the conducting energy bands far from the Fermi level. Consequently, the semiconducting behavior is maintained after doping. Based on the reactivity of OGNRs, the most promising nanostructures were proposed as adsorbents studying the interaction and complexation with phenol, a critical pollutant removed mainly by hydrotreating processes (HDO) to produce bio-oil. Parallel and perpendicular phenol conformations were found towards the OGNRs in the optimized complexes driven by a physisorption process. These results provide significant insights for catalytic processes that use biomass derivatives containing phenolic compounds. The physisorption of streams containing pollutants on OGNRs could be adapted to new technological applications for the remotion of aromatic compounds under environmentally friendly operational conditions.