Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO2 (110) surfaces

Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO2 (110) surfaces

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...

Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces.

Studies of the modes of adsorption and the associated changes in electronic structures of renewable organic compounds are needed in order to understand the fundamentals behind surface reactions of catalysts for future energies. Using planewave density functional theory (DFT) calculations, the adsorption of ethanol on perfect and O-defected TiO(2) rutile (110) surfaces was examined. On both surf...

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...

Adsorption of Pt and Bimetallic PtAu Clusters on the Partially Reduced Rutile (110) TiO2 Surface: A First-Principles Study

An extensive study of the adsorption of small Ptn (n = 1−8) and bimetallic Pt2Aum (m = 1−5) clusters on the partially reduced rutile (110) TiO2 surface has been performed via total energy pseudopotential calculations based on density functional theory. Structures, energetics, and electronic properties of adsorbed Ptn and Pt2Aum clusters have been determined. The surface oxygen vacancy site has ...