10.1021/acs.jpcc.6b01404.s001
Philipp
N. Plessow
Philipp
N.
Plessow
Michal Bajdich
Michal
Bajdich
Joshua Greene
Joshua
Greene
Aleksandra Vojvodic
Aleksandra
Vojvodic
Frank Abild-Pedersen
Frank
Abild-Pedersen
Trends in the Thermodynamic Stability of Ultrathin
Supported Oxide Films
American Chemical Society
2016
ultrathin oxide films
stability
metal support interaction
SMSI
overlayer
DFT
lattice mismatch
supercell
2016-05-05 12:19:24
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Trends_in_the_Thermodynamic_Stability_of_Ultrathin_Supported_Oxide_Films/3249391
The
formation of thin oxide films on metal supports is an important
phenomenon, especially in the context of strong metal support interaction
(SMSI). Computational predictions of the stability of these films
are hampered by their structural complexity and a varying lattice
mismatch with different supports. In this study, we report a large
combination of supports and ultrathin oxide films studied with density
functional theory (DFT). Trends in stability are investigated through
a descriptor-based analysis. Since the studied films are bound to
the support exclusively through metal–metal interaction, the
adsorption energy of the oxide-constituting metal atom can be expected
to be a reasonable descriptor for the stability of the overlayers.
If the same supercell is used for all supports, the overlayers experience
different amounts of stress. Using supercells with small lattice mismatch
for each system leads to significantly improved scaling relations
for the stability of the overlayers. This approach works well for
the studied systems and therefore allows the descriptor-based exploration
of the thermodynamic stability of supported thin oxide layers.