Gabriele Tocci

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SUMMARY Further details on the computational set up are reported here, along with a comparison on the performance of different exchange-correlation functionals for the calculation of water adsorption up to monolayer (ML) coverage, with the results of AIMD simulations of the liquid film (LF) on ZnO(10 ¯ 10) using Grimme's dispersion correction. S1 Also the(More)
  • H Hussain, G Tocci, T Woolcot, X Torrelles, C L Pang, D S Humphrey +8 others
  • 2016
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile single-crystal TiO2(110) interface with water. This has provided an atomic-level understanding of the water-TiO2(More)
Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boron nitride sheets. We show that water dissociates at certain defects and that these "reactive" defects(More)
The interfaces of neat water and aqueous solutions play a prominent role in many technological processes and in the environment. Examples of aqueous interfaces are ultrathin water films that cover most hydrophilic surfaces under ambient relative humidities, the liquid/solid interface which drives many electrochemical reactions, and the liquid/vapor(More)
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