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- Title
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO<sub>2</sub>(110) by Transition-Metal Substitution.
- Authors
García-Mota, Mónica; Vojvodic, Aleksandra; Metiu, Horia; Man, Isabela C.; Su, Hai-Yan; Rossmeisl, Jan; Nørskov, Jens K.
- Abstract
The oxygen evolution reaction (OER) on the rutile MTiO2(110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO2 systems was analyzed. The scaling relationship between the binding energies of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped MTiO2(110) than on the undoped TiO2(110). The theoretical activity of Cr-, Mo-, Mn-, and Ir-doped TiO2 is found to be close to that of RuO2(110) for some of the configurations in consideration.
- Subjects
ELECTROCATALYSIS; PHOTOSYNTHETIC oxygen evolution; CONFIGURATION space; TRANSITION metals; BINDING energy; DENSITY functionals
- Publication
ChemCatChem, 2011, Vol 3, Issue 10, p1607
- ISSN
1867-3880
- Publication type
Article
- DOI
10.1002/cctc.201100160