The electrocatalytic properties of doped TiO2
2015 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 180, 514-527 p.Article in journal (Refereed) Published
To rationally control the catalytic properties of heterogeneous catalysts is the goal in heterogeneous (electro)catalysis research. Recent developments of theoretical methods based on density functional theory have enabled computational screening of catalysts, to achieve fundamental understanding of which catalyst is optimal for a certain reaction. In the present work, such screening is employed to elucidate the electrocatalytic properties of doped rutile TiO2. Electrodes based on this material are widely used in industrial production of, e.g., chlorine and sodium chlorate. The screening covers 38 different dopants, including all fourth, fifth and sixth row transition metals. Several dopants are predicted to activate TiO2, resulting in a material optimal either for the oxygen evolution reaction, or for selective chlorine evolution. The results can serve as a map for the rational design of electrocatalysts based on TiO2.
Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2015. Vol. 180, 514-527 p.
TiO2, Dopant effects, oxygen, chlorine, selectivity, density functional theory
Other Materials Engineering
IdentifiersURN: urn:nbn:se:kth:diva-176961DOI: 10.1016/j.electacta.2015.08.101ISI: 000363345100062ScopusID: 2-s2.0-84940981192OAI: oai:DiVA.org:kth-176961DiVA: diva2:871734
FunderSwedish Energy Agency
QC 201511162015-11-162015-11-132015-11-19Bibliographically approved