O-M-Seg-16 The Effects of Oxidation State, d-band Filling, Crystal Structure and DFT Method on Perovskite Reactivity

Monday, June 3, 2013: 5:00 PM
Segell (Galt House Hotel)
Matthew Curnan and John R. Kitchin, Carnegie Mellon University, USA.
We performed a study of the effects of composition, crystal structure, vacancy concentration and electronic structure calculation method on the trends in oxygen vacancy formation energies in perovskite oxides.

Extended Abstracts:

See more of: Advances in Computational Catalysis III
See more of: Computational Catalysis
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