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Issue 40, 2015
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NO adsorption and diffusion on hydroxylated rutile TiO2(110)

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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 2π* 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 tunneling microscopy (STM) features with the “bright-dark-bright” configuration corresponding to diffusing NO at different positions are consistent with the experimental STM results.

Graphical abstract: NO adsorption and diffusion on hydroxylated rutile TiO2(110)

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Article information

03 Aug 2015
10 Sep 2015
First published
14 Sep 2015

Phys. Chem. Chem. Phys., 2015,17, 26594-26598
Article type
Author version available

NO adsorption and diffusion on hydroxylated rutile TiO2(110)

Y. Yu, U. Diebold and X. Gong, Phys. Chem. Chem. Phys., 2015, 17, 26594
DOI: 10.1039/C5CP04584C

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