2026-10-12T05:28:52Z https://www.scidb.cn/oai

10.57760/sciencedb.35473 2026-05-07T11:03:46Z

2026-05-07 Database of NH3-SCR over CeO2-based catalysts doi:10.57760/sciencedb.35473 en This dataset contains complete structural data and related calculation files for 13 types of metal-modified CeO2 catalysts (with/without oxygen vacancies) as well as pure CeO2 and CeO2-x reference systems. These are divided into three main compressed packages. The DFT calculation data of SACs.zip (3.98GB) provides the following contents: the structures before and after catalyst geometric optimization, the adsorption configurations of reactants (NH3, NO, and O2) and co-adsorbed species on the catalyst surface, as well as the transition state calculation files for elementary reactions, including the initial state, final state, and transition state structures. The Frequency analysis data of SACs.zip (766.40MB) includes all the input and output data obtained from frequency analysis calculations using the VASP software package. The Electronic properties data of SACs.zip (19.61GB) covers all the input and output files corresponding to the Bader charge analysis and density of states (DOS) calculations completed using VASP. CeO2-based catalysts; NH3-SCR; Density functional theory; Database 曹蓉 宋少佳 王宝俊 章日光 RESTRICTED dataset Science Data Bank