Adsorption and Catalytic Decomposition Mechanism of C6F12O on Cu Surfaces: A Density Functional Theory Study

C6F12O has been recognized as an environmentally friendly substitute applied in the fire protection, insulation equipment, and refrigeration industry. The stability and catalytic decomposition characteristics of C6F12O in the presence of metals are crucial for evaluating the applicability of such alternatives across different scenarios and recycling treatment. In this study, the adsorption and decomposition mechanisms of C6F12O on Cu (1 0 0), Cu (1 1 0), and Cu (1 1 1) surfaces have been investigated based on the density functional theory (DFT). The adsorption structures and energies of C6F12O and its key dissociation products are investigated to obtain the most stable adsorption configurations. Additionally, the projected density of states (PDOS) and electron density difference calculations are performed to explore the electronic properties of the adsorption systems. Four major dissociation reactions involving the C-C bond breakage of C6F12O that occurred on Cu surfaces are examined individually, with comparisons made to the corresponding homolytic reactions of free C6F12O. The results indicate that Cu surfaces exhibit a promising catalytic effect for C6F12O decomposition, which depends on both the kind of surfaces and the reaction pathway. Furthermore, most decomposition pathways of C6F12O on Cu surfaces are exothermic and C6F12O tends to decompose into C5F9O and CF3 under the Cu catalytic effect.