The nature of peculiar, short H bonds formed by water molecules in contact with the (101) anatase surface and their effects on the structural and vibrational properties of the first water layers adsorbed on the same surface have been investigated by performing density functional theory (DFT) total energy calculations and ab initio molecular dynamics (AIMD) simulations at different temperatures. Present results show that these short H bonds originate from a water/anatase interface effect related to an electronic charge transfer from surface Ti atoms to surface O atoms, mediated by water molecules. Further, AIMD simulations per-formed at low temperature indicate that such short H bonds are at the ground of both the atomic arrangements of the ...
International audienceThe interaction of water with TiO2 is crucial to many of its practical applica...
The (011) termination of rutile TiO2 is reported to be particularly effective for photocatalysis. He...
Elucidating the structure of the interface between natural (reduced) anatase TiO<sub>2</sub> (101) a...
The interfacial structure of water in contact with TiO2 is the key to understand the mechanism of ph...
Titanium dioxide exhibits superior photocatalytic properties, mainly occurring in liquid environment...
Titanium dioxide in the anatase configuration plays an increasingly important role for photo(electro...
The chemistry of oxygen, hydrogen, water, and other species containing both oxygen and hydrogen atom...
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hyd...
The molecular structure and interactions of interfacial water, i.e., the first monolayers of water a...
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with...
The generation of hydrogen by photoelectrochemical (PEC) water splitting is a promising pathway to p...
The interaction of water with TiO2 is crucial to many of its practical applications, including photo...
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with...
Periodic hybrid-exchange density functional theory calculations have been used to explore the geomet...
The photocatalytic activity of TiO2 for water splitting has been known for decades, yet the adsorpti...
International audienceThe interaction of water with TiO2 is crucial to many of its practical applica...
The (011) termination of rutile TiO2 is reported to be particularly effective for photocatalysis. He...
Elucidating the structure of the interface between natural (reduced) anatase TiO<sub>2</sub> (101) a...
The interfacial structure of water in contact with TiO2 is the key to understand the mechanism of ph...
Titanium dioxide exhibits superior photocatalytic properties, mainly occurring in liquid environment...
Titanium dioxide in the anatase configuration plays an increasingly important role for photo(electro...
The chemistry of oxygen, hydrogen, water, and other species containing both oxygen and hydrogen atom...
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hyd...
The molecular structure and interactions of interfacial water, i.e., the first monolayers of water a...
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with...
The generation of hydrogen by photoelectrochemical (PEC) water splitting is a promising pathway to p...
The interaction of water with TiO2 is crucial to many of its practical applications, including photo...
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with...
Periodic hybrid-exchange density functional theory calculations have been used to explore the geomet...
The photocatalytic activity of TiO2 for water splitting has been known for decades, yet the adsorpti...
International audienceThe interaction of water with TiO2 is crucial to many of its practical applica...
The (011) termination of rutile TiO2 is reported to be particularly effective for photocatalysis. He...
Elucidating the structure of the interface between natural (reduced) anatase TiO<sub>2</sub> (101) a...