Journal
PHYSICAL REVIEW LETTERS
Volume 106, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.166102
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Funding
- DoE-BES, Chemical Sciences, Geosciences and Biosciences Division [DE-FG02-05ER15702]
- National Energy Research Scientific Computing Center [DE-AC02-05CH11231]
- center for Nanoscale Materials [DE-AC02-06CH11357]
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First principles simulations are carried out to investigate the structure and stability of the rutile TiO2(011) surface in contact with liquid water. Whereas this surface exhibits a (2 x 1) reconstruction in vacuo, our results show that the interaction with water leads to an inversion of the stabilities of the reconstructed and unreconstructed surfaces. This indicates that surface structures determined in vacuo or at low water coverages are not generally representative of those occurring in the aqueous environments typical of most photocatalytic applications of TiO2.
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