2026-10-11T02:45:41Z https://www.scidb.cn/oai

10.57760/sciencedb.35455 2026-05-07T11:03:48Z

2026-05-07 Database of CO oxidation over single-atom doped CeO2 catalysts doi:10.57760/sciencedb.35455 en This database integrates comprehensive structural data and computational input/output files for pure CeO2(111) and 20 M-CeO2(111) catalysts. It is structured into five main components:(1) DFT calculation data of M-CeO2 by VASP.zip (1.41 GB) contains catalyst structures before and after optimization, adsorption configurations of reactants and products, along with input and output files for transition state searches;(2) Frequency analysis data of M-CeO2 by VASP.zip (118.99 MB) contains input and output data from frequency calculations;(3) Bader charge data of M-CeO2 by VASP.zip (5.56 GB) contains input and output data from Bader charge analysis;(4) COHP data of M-CeO2 by VASP.zip (150.30 GB) contains input and output data from Crystal Orbital Hamilton Population (COHP) analysis;(5) DOS data of M-CeO2 by VASP.zip (33.61 GB) contains input and output data from density of states (DOS) calculations. CeO2; CO oxidation; Database; First-principles calculation 杜凯悦 宋少佳 王宝俊 章日光 RESTRICTED dataset Science Data Bank