Modeling the Interaction of Coronavirus Membrane Phospholipids with Photocatalitically Active Titanium Dioxide

The outbreak of viralinfectious diseases urges airborne dropletand surface disinfection strategies, which may rely on photocatalyticsemiconductors. A lipid bilayer membrane generally encloses coronavirusesand promotes the anchoring on the semiconductor surface, where, uponphoton absorption, electron-hole pairs are produced, whichcan react with adsorbed oxygen-containing species and lead to theformation of reactive oxygen species (ROSs). The photogenerated ROSsmay support the disruptive oxidation of the lipidic membrane and pathogendeath. Density functional theory calculations are employed to investigateadsorption modes, energetics, and electronic structure of a referencephospholipid on anatase TiO2 nanoparticles. The phospholipidcovalently bound on TiO2, engaging a stronger adsorptionon the (101) than on the (001) surface. The energetically most stablestructure involves the formation of four covalent bonds through phosphateand carbonyl oxygen atoms. The adsorbates show a reduction of theband gap compared with standalone TiO2, suggesting a significantinterfacial coupling.