Publications in Scientific Journals:

Y. Yu, U. Diebold, X. Gong:
"NO adsorption and diffusion on hydroxylated rutile TiO2(110)+";
Physical Chemistry Chemical Physics, 17 (2015), 26594 - 26598.

English abstract:
We report a computational study of NO adsorption and diffusion on
the hydroxylated rutile TiO2(110) surface performed with density
functional theory (DFT) calculations corrected by on-site Coulomb
corrections and long-range dispersion interactions. NO prefers to
adsorb with its N-end down at surface Ti5c sites. The excess electron
that is located at a subsurface site for the hydroxylated surface
localizes in the 2p* orbital of the adsorbed NO. A novel `roll-over´
diffusion scheme is proposed that involves three neighboring Ti5c
atoms and one surface hydroxyl, with an O-end down NO at the
middle Ti5c as the intermediate state. During the migration, NO can
also form bridging species between two Ti5c atoms. The calculated
scanning tunnelingmicroscopy (STM) features with the ``bright-darkbright´´
configuration corresponding to diffusing NO at different
positions are consistent with the experimental STM results.

Created from the Publication Database of the Vienna University of Technology.