TY - JOUR
T1 - Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO2(110) surface
AU - Wu, Xueyuan
AU - Selloni, Annabella
AU - Lazzeri, Michele
AU - Nayak, Saroj K.
PY - 2003/12/8
Y1 - 2003/12/8
N2 - Using first-principles density-functional calculations we have studied the interactions of molecular oxygen with a partially reduced rutile TiO2 (110) surface. In agreement with experiments, a number of different O2 adsorption states, both molecular and dissociated, have been found. The kinetic barriers for conversion between these states have also been calculated. Based on these results, we analyze the mechanism of oxygen vacancy diffusion, recently observed by Scanning Tunneling Microscopy (STM), and suggest a pathway which does not imply the high oxygen adatom reactivity assumed in the original model.
AB - Using first-principles density-functional calculations we have studied the interactions of molecular oxygen with a partially reduced rutile TiO2 (110) surface. In agreement with experiments, a number of different O2 adsorption states, both molecular and dissociated, have been found. The kinetic barriers for conversion between these states have also been calculated. Based on these results, we analyze the mechanism of oxygen vacancy diffusion, recently observed by Scanning Tunneling Microscopy (STM), and suggest a pathway which does not imply the high oxygen adatom reactivity assumed in the original model.
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U2 - 10.1103/PhysRevB.68.241402
DO - 10.1103/PhysRevB.68.241402
M3 - Article
AN - SCOPUS:1042299905
SN - 1098-0121
VL - 68
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 24
ER -