Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

Authors: 
Rasmus K.B. Karlsson, Heine A. Hansen, Thomas Bligaard, Ann Cornell, Lars G.M. Pettersson
Year of publication: 
2014
Journal: 
Electrochimica Acta

The electrocatalytic properties of the (1 1 0) surface of Ru-doped TiO2 , Ti-doped RuO2 and the industrially important Dimensionally Stable Anode (DSA) composition Ru0.3 Ti0.7 O2 have been examined using density functional theory. It is found that the oxygen adsorption energy on a Ti site is strongly affected by the presence of small amounts of Ru dopant, whereas oxygen adsorption is relatively unaffected by Ti dopants in RuO2. The calculations also indicate that coordinatively unsaturated Ti sites on Ru-doped TiO2 and on Ru0.3 Ti0.7 O2 could form active and selective sites for Cl2 evolution. These results suggest a reason for why DSA shows a higher chlorine selectivity than RuO2 and propose an experimental test of the hypothesis.