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

Rasmus K. B. Karlsson; Heine Anton Hansen; Thomas  Bligaard; Ann Cornell; Lars G. M. Pettersson

doi:10.1016/j.electacta.2014.09.056

Ti atoms in Ru_0.3Ti_0.7O₂ mixed oxides form active and selective sites for electrochemical chlorine evolution

Rasmus K. B. Karlsson, Heine Anton Hansen, Thomas Bligaard, Ann Cornell, Lars G. M. Pettersson

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

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 Ru_0.3Ti_0.7O₂ 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 Ru_0.3Ti_0.7O₂ 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.

Original language	English
Journal	Electrochimica Acta
Volume	146
Pages (from-to)	733-740
Number of pages	8
ISSN	0013-4686
DOIs	https://doi.org/10.1016/j.electacta.2014.09.056
Publication status	Published - 2014

Keywords

Chlorine
Density functional theory
Dimensionally stable anodes
Electrolysis
Oxygen
Selectivity
Catalyst selectivity
Chlorine evolution
Mixed oxide
Ti atoms

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@article{0daa8435c3f24ff08a2ea0afe2a5c42b,

title = "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 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.",

keywords = "Chlorine, Density functional theory, Dimensionally stable anodes, Electrolysis, Oxygen, Selectivity, Catalyst selectivity, Chlorine evolution, Mixed oxide, Ti atoms",

author = "Karlsson, {Rasmus K. B.} and Hansen, {Heine Anton} and Thomas Bligaard and Ann Cornell and Pettersson, {Lars G. M.}",

year = "2014",

doi = "10.1016/j.electacta.2014.09.056",

language = "English",

volume = "146",

pages = "733--740",

journal = "Electrochimica Acta",

issn = "0013-4686",

publisher = "Pergamon Press",

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TY - JOUR

T1 - Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

AU - Karlsson, Rasmus K. B.

AU - Hansen, Heine Anton

AU - Bligaard, Thomas

AU - Cornell, Ann

AU - Pettersson, Lars G. M.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

KW - Chlorine

KW - Density functional theory

KW - Dimensionally stable anodes

KW - Electrolysis

KW - Oxygen

KW - Selectivity

KW - Catalyst selectivity

KW - Chlorine evolution

KW - Mixed oxide

KW - Ti atoms

U2 - 10.1016/j.electacta.2014.09.056

DO - 10.1016/j.electacta.2014.09.056

M3 - Journal article

SN - 0013-4686

VL - 146

SP - 733

EP - 740

JO - Electrochimica Acta

JF - Electrochimica Acta

ER -