A Periodic Density Functional Study of VOx Clusters Supported on the Defected Anatase TiO2 (101) Surface
EMSL Project ID
29291
Abstract
In order to model the chemical reactions catalyzed by supported vanadia, a model needs to be constructed. The defective anatase (101) surface will be modeled by a periodic slab. We have identified at least 8 potential structures that VOx (x=1, 2, 3, 4) can form on such surface. Optimal geometry, core level shifts, vibrational spectra and chemical potentials of the optimized structures will be computed. Obtained data will allow for prediction of the VOx composition at high oxygen pressures, and comparisons with experimental EXAFS and XPS spectra. Once the equilibrium structure of the supported VOx is established, it can be used to model the active center for catalytic reactions, such as methanol oxidation.
Project Details
Project type
Exploratory Research
Start Date
2008-02-01
End Date
2009-02-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Shapovalov V, T Fievez, and AT Bell. 2012. "A Theoretical Study of Methanol Oxidation Catalyzed by Isolated Vanadia Clusters Supported on the (101) Surface of Anatase." Journal of Physical Chemistry C. doi:10.1021/jp302862q