4-Mercaptobenzoic Acid Adsorption on TiO2 Anatase (101) and TiO2 Rutile (110) Surfaces

Adsorption configurations and energetics of BClx (x=0-3) on TiO2 anatase (101) and rutile (110) surfaces.

This study investigates the adsorption and reactions of boron trichloride and its fragments (BClx) on the TiO2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces. The pa...

NO adsorption and diffusion on hydroxylated rutile TiO2(110).

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 surfac...

In situ characterization of the deposition of anatase TiO2 on rutile TiO2(110)

Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study

The adsorption and dissociation of NH(3) on the clean and hydroxylated TiO(2) rutile (110) surfaces have been investigated by the first-principles calculations. The monodentate adsorbates such as H(3)N-Ti(a), H(2)N-Ti(a), N-Ti(a), H(2)N-O(a), HN-O(a), N-O(a) and H-O(a), as well as the bidentate adsorbate, Ti-N-Ti(a) can be formed on the clean surface. It is found that the hydroxyl group enhance...

Acetone Chemistry On Oxidized Rutile TiO2(110)

Surface defects are known to dominate both the electronic and chemical properties of metal oxide surfaces, an object of much study for use in catalytic processes. In order to study surface chemistry in detail, an ultra-high vacuum (UHV) chamber was designed to combine a LEED and STM system. Construction is underway, with a reported initial base pressure of 10−9 Torr revealing no major leaks. On...