Structures of DFT simulations of "PtZn vs. PtGa in CO2 Hydrogenation: When Alloy Stability and Redox Dynamic Drives Selectivity"

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本数据集包含密度泛函理论（Density Functional Theory, DFT）模拟中所用全部模型的结构文件，文件格式为POSCAR。目录结构如下： ./BULK：体相结构 ./SLABS：平板结构 ./SLABS/*/PRISTINE：原始未吸附平板模型 ./SLABS/*/ADSORBATES：带有吸附质的平板模型