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• W2579290717 abstract "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 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. The adsorption energies, calculated for 25, 50 and 100% surface coverages of HO, 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 < SnO2 ≈ 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, whereby an ideal material to perform organic degradation will not only weakly adsorb HO species, but will also present an even weaker H2O adsorption. 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." @default.
• W2579290717 created "2017-01-26" @default.
• W2579290717 creator A5003919961 @default.
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• W2579290717 date "2017-03-01" @default.
• W2579290717 modified "2023-10-18" @default.
• W2579290717 title "Theoretical evidence of the relationship established between the HO radicals and H2O adsorptions and the electroactivity of typical catalysts used to oxidize organic compounds" @default.
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• W2579290717 doi "https://doi.org/10.1016/j.electacta.2017.01.120" @default.
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