Session: General Catalysis:

Supported solid catalysts are very useful as functional materials and are used in industrial processes. Nanoparticles of active elements are dispersed on the surface of carrier in supported solid catalysts. In the heterogeneous catalysis industry, most of the catalysts used are nanoparticles because of their high surface area to volume ratio. Titanium dioxide is of paramount technological importance and it is widely used for photo-catalytic processes and photo-electrochemistry. It is one of the most well-studied materials in the domain of supported catalysis. In this work, we use density functional theory and ReaxFF reactive force-field to determine the size of titania clusters at which the surface energy converges to the infinite slab limit. Surface energies are calculated for titania clusters ranging from 24 to 384 atoms. We observe that surface energies of the clusters are very close to the infinite slab limit at 384 atoms. Finite-size effects are observed below this critical size which are due to geometric and electronic structure effects. The geometric effects due to edge and corner effects are de-convoluted using Behler-Parrinello fingerprinting scheme and electronic effects are evaluated using electron density analysis.

Sushree Jagriti Sahoo

Graduate Student, Georgia Institute of Technology

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