The COVID-19 pandemic has emerged as an unprecedented
global healthcare
emergency, demanding the urgent development of effective materials
to inactivate the SARS-CoV-2 virus. This research was planned to disclose
the remarkable biocidal activity of SiO2–Ag composites
incorporated into low-density polyethylene. For this purpose, a joint
experimental and theoretical [based on first-principles calculations
at the density functional theory (DFT) level] study is performed.
Biological assays showed that this material eliminatesStaphylococcus aureusand SARS-CoV-2 virus in just
2 min. Here, we investigate a previously unexplored process that we
postulate may occur along the O2 and H2O adsorption
and activation processes of pure and defective SiO2–Ag
surfaces for the generation of reactive oxygen species (ROS). The
obtained results help us to predict the nature of ROS: superoxide
anion radicals, •O2
–, hydroxyl radicals, •OH, and hydroperoxyl radicals, •HO2, that destroy and degrade the structure
of the SARS-COV-2 virus. This is consistent with the DFT studies,
where the energetic, electronic, and magnetic properties of the intermediates
show a feasible formation of ROS. Present findings are expected to
provide new insights into the relationship among the structure, property,
and biocidal activity of semiconductor/metal SiO2–Ag
composites.