2026-10-13T19:39:57Z https://www.scidb.cn/oai

10.57760/sciencedb.36611 2026-05-14T18:06:53Z

2026-05-14 A dataset of CeO2 based DACs for CO oxidation doi:10.57760/sciencedb.36611 en This database contains complete structural data and computational input/output files for 153 dual-atom modified CeO2 catalysts. The data are organized into three main packages:1. DFT calculations (7.03 GB): This package includes the catalyst structures before and after geometry optimization, optimized adsorption geometries for reactants, intermediates, and products, as well as input and output files for transition-state searches.2. Frequency analysis (438.54 MB): This package provides the input and output files from vibrational frequency calculations performed with VASP.3. Electronic properties (58.53 GB): This package consists of Bader charge analysis and density of states calculation files, also generated using VASP. Dual-atom catalysts; CeO2; CO oxidation; Database; First-principles calculation 侯凯源 宋少佳 王宝俊 章日光 RESTRICTED dataset Science Data Bank