Surface reactivity of anatase particles towards phosphated species

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

“…The anchoring of the virus on the titania surface can be accomplished by the formation of covalent bonds between undercoordinated titanium atoms and nucleophilic sites on the outer part of the viral membrane, mainly constituted by bilayer phospholipids. Many studies have investigated the adsorption/interaction of various phospholipids derivates on the titanium dioxide surface, − suggesting that their polar head groups play a major role in the binding with the TiO 2 surface. − ,, Fundamental studies have targeted the nature of the interaction of various phosphonic acid derivates on the TiO 2 surface, pointing out how phosphate derivates may strongly bind to oxide surfaces via Ti–O–P bonds, formed between the phosphoryl oxygen and undercoordinated Ti 4+ sites. − Theoretical investigations addressed a mono-, bi-, or tridentate bonding mode for the phosphonic acid derivates on different materials, with the bidentate binding mode involving both a phosphate group bridging between two Ti 4+ sites or chelating to a single Ti 4+ site. In particular, previous density functional theory (DFT) studies on the adsorption of phosphonic acid on TiO 2 cluster models found that the monodentate mode through the coordination of the PO group is slightly favored over the bidentate modes. − Employing periodic localized basis set calculations with the B3LYP functional, Bermudez predicted a bidentate adsorption mode for the dimethysphosponate on the rutile surface .…”

“…The anchoring of the virus on the titania surface can be accomplished by the formation of covalent bonds between undercoordinated titanium atoms and nucleophilic sites on the outer part of the viral membrane, mainly constituted by bilayer phospholipids. Many studies have investigated the adsorption/interaction of various phospholipids derivates on the titanium dioxide surface, 22 − 30 suggesting that their polar head groups play a major role in the binding with the TiO 2 surface. 22 − 24 , 28 , 29 Fundamental studies have targeted the nature of the interaction of various phosphonic acid derivates on the TiO 2 surface, pointing out how phosphate derivates may strongly bind to oxide surfaces via Ti–O–P bonds, formed between the phosphoryl oxygen and undercoordinated Ti 4+ sites.…”

“… 22 − 24 , 28 , 29 Fundamental studies have targeted the nature of the interaction of various phosphonic acid derivates on the TiO 2 surface, pointing out how phosphate derivates may strongly bind to oxide surfaces via Ti–O–P bonds, formed between the phosphoryl oxygen and undercoordinated Ti 4+ sites. 30 − 33 Theoretical investigations addressed a mono-, bi-, or tridentate bonding mode for the phosphonic acid derivates on different materials, with the bidentate binding mode involving both a phosphate group bridging between two Ti 4+ sites or chelating to a single Ti 4+ site. In particular, previous density functional theory (DFT) studies on the adsorption of phosphonic acid on TiO 2 cluster models found that the monodentate mode through the coordination of the P=O group is slightly favored over the bidentate modes.…”