Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble.

Employing the formalism of the joint density functional theory (JDFT) in the grand canonical ensemble, this paper studies the electronic structure and relative reactivity of an hydroxyl radical adsorbed on the surface of three different metal oxides that share the rutile-type structure and the (110) crystal plane; these materials are electrodes used in electrochemical advanced oxidation processes which consist in the generation of hydroxyl radicals, highly reactive species, that are able to oxidize organic compounds to CO 2 , making these anodes efficient for wastewater treatment. By analyzing the changes in the average number of electrons as a function of the applied chemical potential at fixed external potential, we studied two reactivity indices from conceptual density functional theory: global and local softness, to help us understand the differences between these materials, additionally we propose a new scheme to approximate the redox properties of clean surfaces or surfaces in contact with different adsorbed molecules so that these values can be arranged in a relative potential scale which would allow direct comparison with experimental results. [ABSTRACT FROM AUTHOR]