First - principles study of the adsorption of CO on TiO 2 „ 110 ...
نویسندگان
چکیده
The adsorption of CO on TiO2~110! is investigated using the full-potential linearized-augmented-plane-wave method. The equilibrium structures of the clean and adsorbed TiO2~110! surfaces are optimized through total-energy and atomic force calculations. Two geometries of CO absorption, namely, OC-Ti and CO-Ti, were considered. It is found that the former orientation is preferred. The calculated adsorption energy and redshift of the CO stretch frequency based on the local-density approximation are 0.79 eV/molecule and 23 cm, respectively. The gradient corrections reduce the CO-TiO2 binding energy to 0.25 eV/molecule. CO interacts with the TiO2~110! substrate mainly via its 5s state. Significant charge redistribution is involved in the CO/TiO2~110! interaction, which changes the Coulomb potential and subsequently causes large shifts in the core and valence states of the CO adsorbate.
منابع مشابه
A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles
Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...
متن کاملAdsorption of acetic and trifluoroacetic acid on the TiO2(110) surface.
We use the first-principles static and dynamic simulations to study the adsorption of acetic (CH(3)COOH) and trifluoroacetic (CF(3)COOH) acid on the TiO(2)(110) surface. The most favorable adsorption for both molecules is a dissociative process, which results in the two oxygens of the carboxylate ion bonding to in-plane titanium atoms in the surface. The remaining proton then bonds to a bridgin...
متن کاملChemistry of NO2 on oxide surfaces: formation of NO3 on TiO2(110) and NO2<-->O vacancy interactions.
Synchrotron-based high-resolution photoemission, X-ray absorption near-edge spectroscopy, and first-principles density functional (DF) slab calculations were used to study the interaction of NO(2) with a TiO(2)(110) single crystal and powders of titania. The main product of the adsorption of NO(2) on TiO(2)(110) is surface nitrate with a small amount of chemisorbed NO(2). A similar result is ob...
متن کاملCO Adsorption on the V (100) Surface: A Density Functional Study
Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...
متن کاملModeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study.
The interaction of Au(n) and Pt(n) (n=2,3) clusters with the stoichiometric and partially reduced rutile TiO(2) (110) surfaces has been investigated using periodic slab and periodic electrostatic embedded cluster models. Compared to Au clusters, Pt clusters interact strongly with both stoichiometric and reduced TiO(2) (110) surfaces and are able to enhance the reducibility of the TiO(2) (110) s...
متن کامل