Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

The oxygen evolution reaction (OER) on the rutile MTiO2(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 O...

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Bibliographic Details
Published in:ChemCatChem 2011-10, Vol.3 (10), p.1607-1611
Main Authors: García-Mota, Mónica, Vojvodic, Aleksandra, Metiu, Horia, Man, Isabela C., Su, Hai-Yan, Rossmeisl, Jan, Nørskov, Jens K.
Format: Article
Language:English
Subjects:
density functional calculations
heterogeneous catalysis
Oxygen
scaling
surface chemistry
water splitting
Online Access:Get full text
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Summary:The oxygen evolution reaction (OER) on the rutile MTiO2(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 MTiO2(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. Save the prize: The activity of doped TiO2 toward oxygen evolution reaction is found to be considerably enhanced as compared to that of TiO2. Given that TiO2 is extremely cheap, some of the systems considered here serve as candidates for inexpensive alternatives to the expensive RuO2 catalyst.
ISSN:1867-3880
1867-3899
DOI:10.1002/cctc.201100160