First-principles studies of vanadia-titania catalysts: Beyond the monolayer

Article Abstract:

Periodic density functional calculations were used to investigate the structure and stability of epitaxial vanadium oxide films grown on the TiO2(001) anatase surface. The electron structure of the films was studied and the results revealed that the terminal oxygens carried by the surface dioxovanadium species had strong nucleophilic character, which makes them potential active centers for selective oxidation catalysts.

Usage, Titanium compounds, Chemical properties, Vanadium compounds

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Density functional theory study of CO adsorption on Fe5C2(001), -(100), and -(110) surfaces

Article Abstract:

Density functional theory calculations are carried out to study CO adsorption on the (001), (100), and (110) surfaces of Fe5C2, which are considered as active catalysts in Fischer-Tropsch synthesis. Study indicates that CO prefers to adsorb at three 3--fold sites (three iron atoms) on the three surfaces at low coverage with maximum adsorption energies of -2.10, -2.21 and -2.34 eV, respectively.

Surface chemistry

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Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidised monolayer

Article Abstract:

The structure and the stability of submonolayer and monolayer vanadia-titania catalysts are investigated using first-principles computational techniques like periodic density functional theory. The thick vanadia layers were found to be unstable with respect to decomposition into separate supported-monolayer and bulk vanadia phases.

Monomolecular films

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