TY - JOUR
T1 - Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution
AU - Garcia-Mota, Monica
AU - Vojvodic, Aleksandra
AU - Metiu, Horia
AU - Man, Isabela Costinela
AU - Su, Hai-Yan
AU - Rossmeisl, Jan
AU - Nørskov, Jens Kehlet
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
U2 - 10.1002/cctc.201100160
DO - 10.1002/cctc.201100160
M3 - Journal article
SN - 1867-3880
VL - 3
SP - 1607
EP - 1611
JO - ChemCatChem
JF - ChemCatChem
IS - 10
ER -