390713 Computational Database of Metal-Oxide Surface Reactivities for Catalyst Design

Monday, November 17, 2014: 5:15 PM
307 (Hilton Atlanta)
Michal Bajdich1, Aleksandra Vojvodic2,3 and Jens K. Norskov2,4, (1)SUNCAT, SLAC National Accelerator Laboratory, Menlo Park, CA, (2)SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, (3)Department of Chemical Engineering, Stanford University, Stanford, CA, (4)Chemical Engineering, Stanford University, Stanford, CA

We study surface reactivity of low index facets of rocksalt type Alkaline-Earth and first row transition metal oxide groups using small atoms and molecules (O, OH, CO, NO) .The computed database of adsorption and activation energies will be used to identify possible correlations with other quantities such as surface energies or electronic structure in order to establish scaling relations for future high-throughput screening efforts. A comparison will be made between DFT functionals of various levels of accuracy, e.g., GGA, GGA+U, GGA+vdW and GGA-hybrid, meta-GGA and hybrid meta-GGA, and compared to available experiments. This effort is part of the ``Predictive Theory of Transition Metal Oxide Catalysis'' funded through the DOE Materials Genome Project.

Extended Abstract: File Not Uploaded
See more of this Session: Computational Catalysis II: Screening and Design
See more of this Group/Topical: Catalysis and Reaction Engineering Division