Theoretical Study of the Structure and Reactivity of Vanadia Supported on Defected Anatase TiO2 Surface
EMSL Project ID
35594
Abstract
Modeling of reactions catalyzed by supported vanadia is attracting a lot of attention worldwide. The vanadia models used for such research are built on a number of assumptions about its structure and composition. We have developed a model where the structure and composition of the supported vanadia are among the model variables. Therefore, not only does it reflect the local structure of the supporting surface, but it can also adapt in response to the temperature and the composition of the gas phase. Using EMSL Chinook computer, we were able to screen a number of structures created using this model. We propose to refine the results that have already been obtained, and use the refined structures of the supported vanadia to model catalytic partial methanol oxidation and its dependence on the composition and the temperature of the feedstock gas, as well as the catalyst surface structure.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2009-10-01
End Date
2011-09-30
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