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

Abstract The electrocatalytic properties of the (1 1 0) surface of Ru-doped TiO 2 , Ti-doped RuO 2 and the industrially important Dimensionally Stable Anode (DSA) composition Ru 0.3 Ti 0.7 O 2 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 RuO 2 . The calculations also indicate that coordinatively unsaturated Ti sites on Ru-doped TiO 2 and on Ru 0.3 Ti 0.7 O 2 could form active and selective sites for Cl 2 evolution. These results suggest a reason for why DSA shows a higher chlorine selectivity than RuO 2 and propose an experimental test of the hypothesis.