Fig. 3: Theoretical investigations on the impact from fluorinated functional groups on CE-driven electron transfer process. | Nature Communications

Fig. 3: Theoretical investigations on the impact from fluorinated functional groups on CE-driven electron transfer process.

From: A generalized approach for enhancing contact-electro-catalysis of oxides in a broad temperature range by fluorination

Fig. 3: Theoretical investigations on the impact from fluorinated functional groups on CE-driven electron transfer process.

Calculated energy barrier for transferring electrons between water molecules and SiO2 (a) as well as F-SiO2 (b). The insets are corresponding optimized structural model. c Simulated distribution of hydrogen bond networks at the adjacent of F-SiO2 and water interface. Simulated spatial distribution of charge density difference between H2O molecules and methoxy group-passivated F-SiO2 (d), as well as F-SiO2 (e). The blue sphere represents for Si atoms in SiO2, and the purple sphere for Si atoms in 1H,1H,2H,2H-perfluorodecyltriethoxysilane (FDTES). The charge density difference is plotted in two parts: one showing regions of electron density accumulation (in yellow) and the other showing regions of electron density depletion (in blue). Source data are provided as a Source Data file.

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