Published April 11, 2025
| Version v1
Dataset
Open
AutoAdsorbate: CO2 reduction reaction intermediates on diverse surfaces
Description
MACE-MP0 local minima of CO2r reaction intermediated on metallic Cu and Pd, and a Cu-ZnO interface.
Notes:
All slab atoms frozen.
Cu (mp-30) and Pd (mp-2) lattice constant unchanged.
All structures generated using AutoAdsorbate (https://github.com/basf/autoadsorbate)
Files
autoadsorbate_chemiscope_input.json
Files
(1.7 GB)
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Additional details
Software
- Repository URL
- https://github.com/basf/autoadsorbate