Theoretical investigation of neutral decomposition by-products of SF6 + CO2 mixture in the existence of H2O

Investigation of the decomposition products of SF6–CO2 gas mixture, which is a promising binary gas mixture with dilute SF6 content to be used in gas-insulated systems in power electrical systems, is very important in terms of the sustainability of operating conditions, environmental and human health. This study determines the decomposition products of the SF6–CO2 gas mixture in the presence of H2O, depending on the reaction paths by the B3LYP method at 6-311 + G(d,p) level set employing the density functional theory method. The decomposition products obtained by this method have been confirmed by the findings of experimental studies in the literature. Decomposition pathways of SF6 + CO2 mixture in the absence and presence of H2O are constructed in order to analyze relative energy changes of the decomposed by-products to select the most probable ones.