Karlsson, Rasmus K. B.4; Hansen, Heine Anton2; Bligaard, Thomas5; Cornell, Ann4; Pettersson, Lars G. M.6
1 Center for Atomic-scale Materials Design, Center, Technical University of Denmark2 Department of Energy Conversion and Storage, Technical University of Denmark3 Atomic scale modelling and materials, Department of Energy Conversion and Storage, Technical University of Denmark4 KTH - Royal Institute of Technology5 SLAC National Accelerator Laboratory6 Stockholm University
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 Ru0.3Ti0.7O2 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 Ru0.3Ti0.7O2 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.
Electrochimica Acta, 2014, Vol 146, p. 733-740
Chlorine; Density functional theory; Dimensionally stable anodes; Electrolysis; Oxygen; Selectivity; Catalyst selectivity; Chlorine evolution; Mixed oxide; Ti atoms