Hydrogen bonding of water molecules on TiO2(110): Amolecular dynamic simulation approach

The interaction of water with solid substrates plays an important role in various natural phenomena. Understanding the interaction of water and solid surfaces can help in comprehension and control of reactivity of water and surfaces. On this premise, we performed molecular dynamics simulations to study the hydrogen bonds of water molecules on the nanocrystalline titanium dioxide (110) surface. Water on titanium dioxide (110) is the most widely studied water-oxide interface, yet questions about hydrogen bonding are controversial. In this work, the formation of hydrogen bonds between water molecules and titanium dioxide is investigated. Our result show in the first layer fewer numbers of hydrogen bonds exist among water molecules since they tend to form hydrogen bonds with the titanium dioxide substrate.

Keywords:

Nanocrystal Titanium Dioxide , Hydrogen bonding , Molecular dynamics simulation