Published September 17, 2025
| Version v1
Dataset
Open
Structures of DFT simulations of "PtZn vs. PtGa in CO2 Hydrogenation: When Alloy Stability and Redox Dynamic Drives Selectivity"
Authors/Creators
-
1.
TU Wien
- 2. Autonomous University of Barcelona
- 3. ETH-Bereich Hochschulen
Description
Structures (in POSCAR format) of all models used in DFT simulations. The directory tree is organized as follows:
./BULK: bulk structures
./SLABS: slabs
./SLABS/*/PRISTINE: pristine slab model
./SLABS/*/ADSORBATES: slab with adsorbates
Files
structures.zip
Files
(58.3 kB)
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