Hydrogen peroxide is an environmentally friendly oxidizing agent that is important in several industries. It is currently produced industrially via the anthrahydroquinone (AHQ) process where O₂ reacts with a functionalised version of anthrahydroquinone to produce H₂O₂ and anthraquinone. In the previously published DFT pathway for this process the transition of the OOH˙ radical across the partially dehydrogenated AHQ catalyst was not explored. In this paper, we will use DFT to explore this step and show that there is a deep potential energy minimum that inhibits the OOH˙ from being fully reduced. We then examine other similar sized polycyclic molecules with two OH-groups on the same side that could serve as alternative catalysts without this issue. In this analysis, we identify phenanthraquinone as a possible alternative and present the pathway for this candidate to produce H₂O₂ as well as its regeneration with H₂.