Elucidating the water–anatase TiO2 (101) interface structure using infrared signatures and molecular dynamics
CR O'Connor, MF Calegari Andrade… - The Journal of …, 2023 - pubs.aip.org
The structure and dynamics of water on solid surfaces critically affect the chemistry of
materials in ambient and aqueous environments. Here, we investigate the hydrogen
bonding network of water adsorbed on the majority (101) surface of anatase TiO 2, a widely
used photocatalyst, using polarization-and azimuth-resolved infrared spectroscopy
combined with neural network potential molecular dynamics simulations. Our results show
that one monolayer of water saturates the undercoordinated titanium (Ti 5c) sites, forming …
materials in ambient and aqueous environments. Here, we investigate the hydrogen
bonding network of water adsorbed on the majority (101) surface of anatase TiO 2, a widely
used photocatalyst, using polarization-and azimuth-resolved infrared spectroscopy
combined with neural network potential molecular dynamics simulations. Our results show
that one monolayer of water saturates the undercoordinated titanium (Ti 5c) sites, forming …
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