This study aims to compute the electronic structures of "non-active" (BDD, SnO2, PbO2 and TiO2) and "active" (IrO2 and RuO2) electrodes for H2O oxidation, to yield HO center dot using periodic models, and connect this information with their experimental trends of reactivity. The generation of radicals is modelled from H2O oxidation using the more stable and labile crystal face and structure of each material, and the relationship between its adsorption and reactivity towards organic compounds is analyzed. The method of linear Gibbs energy relationship (LGER) is likewise used to compute the reversible potential to oxidize H2O to HO center dot. The adsorption energies, calculated for 25, 50 and 100% surface coverages of HO center dot, decrease in the following order: IrO2> RuO2> SnO2 TiO2> PbO2> BDD; while the reaction energies involved in the degradation of a model organic species (catechol) by this radical present an opposite trend: IrO2 < RuO2 < Sn02r=:TiO2< PbO2 < BDD, similar to the experimental electroactivity reported to oxidize organics on these materials. This theoretical finding quantitatively indicates that the reactive trend depending on potential for these catalysts is a tradeoff between the adsorption energies for H2O and HO center dot, whereby an ideal material to perform organic degradation will not only weakly adsorb HO center dot species, but will also present an even Weaker H2O adsorptitin. Accordingly, the theoretical results described in this study can enable the design of new electrocatalysts through the search of low cost, non-toxic and durable materials with modulated adsorptive properties via computational methods. (C) 2017 Elsevier Ltd. All rights reserved.