2026-10-14T12:46:42Z https://www.scidb.cn/oai

10.57760/sciencedb.cjcatal.00024 2026-07-23T15:17:24Z

2026-07-23 Mechanistically Converted Data Set for Methane Combustion over PdOx Catalyst doi:10.57760/sciencedb.cjcatal.00024 en This dataset supports all the results from the DFT, AIMD calculations, and microkinetic modeling presented in the paper. It includes optimized structures, transition-state configurations, density of states (DOS), and electron localization function (ELF) data for four surfaces (PdO(101), PdOᵥ(101), PdO(100), and PdOᵥ(100)), as well as the energy barriers and reaction energies for each elementary step in Table 1 (9 reactions) and Table 2 (5 reactions). Structural files are stored in vasp format and can be read with open‑source software such as VESTA. PdO catalysts; methane combustion; oxygen vacancies; Multiscale modeling chen yanyan Weibin Dong Mei PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank