Physics and physical-chemistry of the TiO2 surfaces-water systems approached by ab-initio atomistic modeling

Anno
2021
Proponente Giuseppe Zollo - Professore Associato
Sottosettore ERC del proponente del progetto
PE4_4
Componenti gruppo di ricerca
Componente Categoria
Giancarlo La Penna Dottorando/Assegnista/Specializzando componente non strutturato del gruppo di ricerca
Adriano Cimini Dottorando/Assegnista/Specializzando componente non strutturato del gruppo di ricerca
Abstract

Titanium dioxide (TiO2) surfaces and nanostructures are currently considered for many applications such as photocatalysis, biosensors, and nanomedicine. Most of them are in wet ambient or even bulk water so that water molecules adsorption on TiO2 surfaces and nanostructures is a key phenomenon that mediates the interaction with the environment, such as, for instance, light absorption in ambient conditions and biomolecules adsorption in biological moieties. With regards to photocatalysis, of particular relevance are the anatase
phase of TiO2, which predominates at the nanoscale, and the nanostructured brookite crystals. In these cases the photo-induced water splitting occurring at the surface is a key process that must be unveiled in bulk water environment in order to develop new technology strategies and applied science techniques for the future hydrogen economy.
State of the art density functional theory ab-initio atomistic modeling is nowadays the gold standard to study such systems in real environment on a quantum mechanical basis, with good compromise between accuracy and computational cost. Its great reliability makes this approach a sort of standard in-silico experimental technique.
The aim of the present project is to study, mainly using ab-initio modelling and quantum mechanical based molecular dynamics simulations (adiabatic and Car-Parrinello) the behaviour of various TiO2 surfaces and nanostructures in bulk water paying attention to the key phenomena of water induced surface reconstruction and both spontaneous or photo-catalysed water splitting in various thermodynamic conditions. We will especially focus on the anatase (101) and (001) surfaces, and brookite nano-particles and nano-rods.

ERC
PE4_4, PE3_5, PE4_1
Keywords:
FISICA DELLE SUPERFICI, DINAMICA MOLECOLARE, CALCOLO SCIENTIFICO, NANOMATERIALI, STRUTTURA DEI SOLIDI E DEI LIQUIDI

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