Research Data Supporting "Impact of carbonyl formation on cobalt ripening over titania surface"
Repository URI
Repository DOI
Change log
Authors
Duff, KKB
Spanu, L
Hine, NDM
Description
Input and output for the simulations performed to obtain the results of the publication "Impact of carbonyl formation on cobalt ripening over titania surface". All calculations were carried out in VASP 5.3.3 with the Vasp Transition State Tools (VTST-Tools) maintained by the Henkelman group at UT Austin.
Version
Software / Usage instructions
VASP 5.3.3
VTST-Tools http://theory.cm.utexas.edu/vtsttools/
Keywords
Catalysis, Surface Science, Anatase, DFT, NEB, Transition State
Publisher
Sponsorship
Shell Global Solutions International B.V.