Hydrogen peroxide (H2O2) is an important chemical for bleaching in the pulp and paper industry as well as the production of detergents. 2.2 million tonnes are produced annually. Its industrial production is catalyzed by anthrahydroquinone (AHQ), an anthracene molecule with OH groups on either side of the central ring, in a homogeneous mixture where the economics of the process depends heavily on the regeneration of the catalyst and separation of H2O2 from the solvents. Using density functional theory, we explore how this process might be catalyzed heterogeneously using other fullerene structures, like graphene oxide. We have found that the acidity of graphene oxide plays a large role in catalysis and that this acidity can be tuned by the size of the physical hole defect directly adjacent to surface OH-groups. This presentation will highlight the instrumental role that undergraduate research students have played in probing how different fullerene structures, such as pristine graphene oxide sheets, graphene oxide sheets with physical hole defects, and graphene nanoribbons, influence surface OH-group acidity and ultimately the activation energy to reduce O2 to H2O2. These results suggests an interesting case where we can modify the acidity of graphene oxide based catalysts as a function of the size of a physical hole defect to produce ideal catalytic conditions for specific reactions.

Tuning acidity of graphene oxide for the reducBon of O2 to H2O2 using physical hole defects

ACS Spring Meeting 2021

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