Mechanistically Converted Data Set for Methane Combustion over PdOx Catalyst

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.