Supporting data and source files for TDEI-3322385

In order to study the role and mechanism of the Cu surface during the generation of SF6 decomposition products inside GIS, we established the interfacial reaction model of low-fluorine sulfides with oxygen on the Cu(111) surface. The influence of the Cu metal on the reaction is analyzed from the perspective of reaction kinetics. Thermodynamic properties and structural files of the reactions can be found in Supplementary Materials. We have supplemented the thermodynamic properties of reactions, and also how we calculated them in Supporting information file. Besides, we have also provided the input files of the species and gas-lattice interfaces as source files. These source data can validate our results, including figures and tables in the paper, Interfacial Catalytic Mechanism of the Oxidation Reactions of SF6 Primary Decomposition Products by Cu Surface. And it also enables the reproducibility of the work.