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

[Image: see text] The outbreak of viral infectious diseases urges airborne droplet and surface disinfection strategies, which may rely on photocatalytic semiconductors. A lipid bilayer membrane generally encloses coronaviruses and promotes the anchoring on the semiconductor surface, where, upon photon absorption, electron–hole pairs are produced, which can react with adsorbed oxygen-containing species and lead to the formation of reactive oxygen species (ROSs). The photogenerated ROSs may support the disruptive oxidation of the lipidic membrane and pathogen death. Density functional theory calculations are employed to investigate adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO(2) nanoparticles. The phospholipid covalently bound on TiO(2), engaging a stronger adsorption on the (101) than on the (001) surface. The energetically most stable structure involves the formation of four covalent bonds through phosphate and carbonyl oxygen atoms. The adsorbates show a reduction of the band gap compared with standalone TiO(2), suggesting a significant interfacial coupling.