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 TiO2nanoparticles. The phospholipid
covalently bound on TiO2, 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 TiO2, suggesting a significant
interfacial coupling.