Journal
CHEMCATCHEM
Volume 3, Issue 10, Pages 1607-1611Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201100160
Keywords
density functional calculations; heterogeneous catalysis; scaling; surface chemistry; water splitting
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Funding
- Center of Nano-structuring for Efficient Energy Conversion (CNEEC) at Stanford University, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0001060]
- Center for Interface Science and Catalysis (SUNCAT) through the U.S. Department of Energy, Office of Basic Energy Sciences
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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.
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