Structures of DFT simulations of "PtZn vs. PtGa in CO2 Hydrogenation: When Alloy Stability and Redox Dynamic Drives Selectivity"
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Structures (in POSCAR format), input files (INCAR, KPOINTS) and output files (OUTCAR, vasprun.xml) 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
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Zenodo创建时间：
2025-09-22
