Journal
ELECTROCHIMICA ACTA
Volume 146, Issue -, Pages 733-740Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2014.09.056
Keywords
Dimensionally stable anodes; Electrolysis; Oxygen; Chlorine; Selectivity; Density functional theory
Categories
Funding
- Swedish Energy Agency
- Permascand AB
- US DOE
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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 Cl-2 evolution. These results suggest a reason for why DSA shows a higher chlorine selectivity than RuO2 and propose an experimental test of the hypothesis. (C) 2014 Elsevier Ltd. All rights reserved.
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