Density Functional Theory Study of the SpontaneousFormation of Covalent Bonds at the Silver/Silica Interface in SilverNanoparticles Embedded in SiO 2 : Implications for Ag + Release

Silver nanoparticles (AgNPs) are widely used in the health-care sector and industrial applications because of their outstanding antibacterial activity. This bactericidal effect is mainly attributed to the release of Ag+ ions in an aqueous medium, the first step of which is the dissolution of the AgNP via the oxidation of its surface by O2. With the aim of designing more durable and less toxic antibacterial devices, it is desirable to fine-tune the rate of Ag+ release into the surrounding environment. This can be achieved by choosing an adequate coating of the AgNPs, e.g., by embedding the nanoparticles in a silica matrix. In a previous work (Pugliara, A.; et al. Sci. Total Environ. 2016, 565, 863), we have shown that the toxic effect on algae photosynthesis of small AgNPs (size <20 nm) embedded in silica layers is preserved, provided that the distance between the AgNPs and the silica free surface is below ≈6–7 nm. Better control of the Ag+ release rate in these systems requires a better understanding of t...